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


ANALYTICONDISCOVERY-ZINC04235956

 MMsINC code: MMs00031701
Type: Neutral
Formula: C23H24N4O4S
SMILES:   S1CC(NC1)C(=O)N1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C23H24N4O4S/c1-31-16-5-2-14(3-6-16)15-4-7-18-17(10-15)22(29)27-9-8-26(11-20(27)21(28)25-18)23(30)19-12-32-13-24-19/h2-7,10,19-20,24H,8-9,11-13H2,1H3,(H,25,28)/t19-,20+/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)=182.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.535 g/mol  logS: -5.08129  SlogP: 1.6298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427885  Sterimol/B1: 2.1091  Sterimol/B2: 3.84401  Sterimol/B3: 3.97691
  Sterimol/B4: 8.83299  Sterimol/L: 20.9004 
 
 Surface and Volume Properties
  Accessible surface: 703.58  Positive charged surface: 441.078  Negative charged surface: 251.431  Volume: 404.75
  Hydrophobic surface: 484.169  Hydrophilic surface: 219.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.