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COMGENEX-ZINC04796504

MMsINC code: MMs01162009

Type: Neutral
Formula: C22H21N3O2S
SMILES:   S(Cc1ccccc1C#N)C1=NC(C)=C(Cc2cc(OC)ccc2)C(=O)N1C
InChI:   InChI=1/C22H21N3O2S/c1-15-20(12-16-7-6-10-19(11-16)27-3)21(26)25(2)22(24-15)28-14-18-9-5-4-8-17(18)13-23/h4-11H,12,14H2,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.92278  SlogP: 4.41115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124004  Sterimol/B1: 2.20506  Sterimol/B2: 3.90377  Sterimol/B3: 6.03784
  Sterimol/B4: 7.67519  Sterimol/L: 18.9486 
 
 Surface and Volume Properties
  Accessible surface: 661.381  Positive charged surface: 425.363  Negative charged surface: 236.019  Volume: 376
  Hydrophobic surface: 530.715  Hydrophilic surface: 130.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.