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


COMGENEX-ZINC06695689

 MMsINC code: MMs01187351
Type: Neutral
Formula: C18H23F3N4O2S
SMILES:   S(Cc1oc(cc1)C(=O)NC(C)C)c1nc(cc(n1)N(CCC)C)C(F)(F)F
InChI:   InChI=1/C18H23F3N4O2S/c1-5-8-25(4)15-9-14(18(19,20)21)23-17(24-15)28-10-12-6-7-13(27-12)16(26)22-11(2)3/h6-7,9,11H,5,8,10H2,1-4H3,(H,22,26)

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)=38.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.468 g/mol  logS: -6.36094  SlogP: 4.943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686257  Sterimol/B1: 3.47994  Sterimol/B2: 3.82473  Sterimol/B3: 5.76344
  Sterimol/B4: 6.22562  Sterimol/L: 20.5773 
 
 Surface and Volume Properties
  Accessible surface: 715.37  Positive charged surface: 427.025  Negative charged surface: 288.345  Volume: 370.625
  Hydrophobic surface: 423.353  Hydrophilic surface: 292.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.