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COMGENEX-ZINC00319799

 MMsINC code: MMs01121647
Type: Tautomer
Formula: C20H19N3S
SMILES:   s1ccc(C)c1-c1nc2n(C=C(C=C2)C)c1NCc1ccccc1
InChI:   InChI=1/C20H19N3S/c1-14-8-9-17-22-18(19-15(2)10-11-24-19)20(23(17)13-14)21-12-16-6-4-3-5-7-16/h3-11,13,21H,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.459 g/mol  logS: -4.68649  SlogP: 5.68612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680091  Sterimol/B1: 2.47288  Sterimol/B2: 3.54983  Sterimol/B3: 3.78394
  Sterimol/B4: 11.6354  Sterimol/L: 14.7032 
 
 Surface and Volume Properties
  Accessible surface: 598.169  Positive charged surface: 326.012  Negative charged surface: 272.157  Volume: 326
  Hydrophobic surface: 579.604  Hydrophilic surface: 18.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01121646
COMGENEX-ZINC00319799