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CHEMDIV-ZINC04735108

 MMsINC code: MMs00946355
Type: Tautomer
Formula: C20H19N3S
SMILES:   s1c(ccc1C)-c1nc2n(C=C(C=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C20H19N3S/c1-13-4-8-16(9-5-13)21-20-19(17-10-7-15(3)24-17)22-18-11-6-14(2)12-23(18)20/h4-12,21H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.459 g/mol  logS: -5.36929  SlogP: 5.85964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100214  Sterimol/B1: 2.18087  Sterimol/B2: 2.71446  Sterimol/B3: 4.98942
  Sterimol/B4: 10.9476  Sterimol/L: 15.4913 
 
 Surface and Volume Properties
  Accessible surface: 605.326  Positive charged surface: 353.398  Negative charged surface: 251.928  Volume: 331
  Hydrophobic surface: 570.682  Hydrophilic surface: 34.644
 
 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:


MMs00946354
CHEMDIV-ZINC04735108