logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC04235961

 MMsINC code: MMs00031705
Type: Neutral
Formula: C23H21F3N4O3S
SMILES:   S1CC(NC1)C(=O)N1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1cc(ccc1)C(F)
(F)F
InChI:   InChI=1/C23H21F3N4O3S/c24-23(25,26)15-3-1-2-13(8-15)14-4-5-17-16(9-14)21(32)30-7-6-29(10-19(30)20(31)28-17)22(33)18-11-34-12-27-18/h1-5,8-9,18-19,27H,6-7,10-12H2,(H,28,31)/t18-,19+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=184.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.506 g/mol  logS: -6.08746  SlogP: 2.9515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495501  Sterimol/B1: 2.47526  Sterimol/B2: 3.47788  Sterimol/B3: 4.60905
  Sterimol/B4: 8.16165  Sterimol/L: 21.2649 
 
 Surface and Volume Properties
  Accessible surface: 698.589  Positive charged surface: 349.53  Negative charged surface: 337.988  Volume: 405
  Hydrophobic surface: 390.734  Hydrophilic surface: 307.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.