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COMGENEX-ZINC04406920

 MMsINC code: MMs01136611
Type: Neutral
Formula: C22H19N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H19N3O2S/c1-27-18-11-9-17(10-12-18)25-20(14-19(24-25)21-8-5-13-28-21)22(26)23-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=82.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -5.67385  SlogP: 4.8058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051945  Sterimol/B1: 2.33656  Sterimol/B2: 3.3677  Sterimol/B3: 3.90672
  Sterimol/B4: 12.1658  Sterimol/L: 17.9972 
 
 Surface and Volume Properties
  Accessible surface: 683.867  Positive charged surface: 387.759  Negative charged surface: 296.108  Volume: 368.625
  Hydrophobic surface: 617.59  Hydrophilic surface: 66.277
 
 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
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Ions/Tautomers related molecules: no related molecules available.