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CHEMDIV-ZINC00427503

 MMsINC code: MMs00852245
Type: Tautomer
Formula: C19H17N3S
SMILES:   s1cc(cc1)-c1nc2n(C=CC(=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C19H17N3S/c1-13-3-5-16(6-4-13)20-19-18(15-8-10-23-12-15)21-17-11-14(2)7-9-22(17)19/h3-12,20H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -5.40055  SlogP: 5.55122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105947  Sterimol/B1: 2.59469  Sterimol/B2: 2.78367  Sterimol/B3: 4.91868
  Sterimol/B4: 10.2472  Sterimol/L: 14.3999 
 
 Surface and Volume Properties
  Accessible surface: 570.636  Positive charged surface: 296.706  Negative charged surface: 269.741  Volume: 312.75
  Hydrophobic surface: 536.323  Hydrophilic surface: 34.313
 
 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:


MMs00852244
CHEMDIV-ZINC00427503