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CHEMDIV-ZINC00427498

 MMsINC code: MMs00852235
Type: Tautomer
Formula: C19H17N3S
SMILES:   s1cccc1-c1nc2n(C=CC(=C2)C)c1Nc1ccccc1C
InChI:   InChI=1/C19H17N3S/c1-13-9-10-22-17(12-13)21-18(16-8-5-11-23-16)19(22)20-15-7-4-3-6-14(15)2/h3-12,20H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -5.0559  SlogP: 5.55122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13675  Sterimol/B1: 4.03323  Sterimol/B2: 4.40902  Sterimol/B3: 4.99822
  Sterimol/B4: 7.52156  Sterimol/L: 13.48 
 
 Surface and Volume Properties
  Accessible surface: 559.489  Positive charged surface: 306.751  Negative charged surface: 252.738  Volume: 311.625
  Hydrophobic surface: 532.778  Hydrophilic surface: 26.711
 
 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:


MMs00852234
CHEMDIV-ZINC00427498