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COMGENEX-ZINC04764473

 MMsINC code: MMs01158972
Type: Neutral
Formula: C22H21N3O2S
SMILES:   S(Cc1ccc(cc1)C#N)C1=NC(C)=C(Cc2cc(OC)ccc2)C(=O)N1C
InChI:   InChI=1/C22H21N3O2S/c1-15-20(12-18-5-4-6-19(11-18)27-3)21(26)25(2)22(24-15)28-14-17-9-7-16(13-23)8-10-17/h4-11H,12,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5729 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: 0.105993  Sterimol/B1: 2.08104  Sterimol/B2: 4.09701  Sterimol/B3: 5.11376
  Sterimol/B4: 7.73818  Sterimol/L: 20.8057 
 
 Surface and Volume Properties
  Accessible surface: 671.403  Positive charged surface: 435.637  Negative charged surface: 235.765  Volume: 381.625
  Hydrophobic surface: 521.76  Hydrophilic surface: 149.643
 
 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.