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PUBCHEM-ZINC00609722

 MMsINC code: MMs02712048
Type: Neutral
Formula: C19H17N3S
SMILES:   S=C(Nc1ccccc1)NN(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H17N3S/c23-19(20-16-10-4-1-5-11-16)21-22(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -5.88385  SlogP: 4.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197195  Sterimol/B1: 3.38142  Sterimol/B2: 4.91934  Sterimol/B3: 5.79716
  Sterimol/B4: 7.12292  Sterimol/L: 14.317 
 
 Surface and Volume Properties
  Accessible surface: 568.366  Positive charged surface: 290.959  Negative charged surface: 277.407  Volume: 316.625
  Hydrophobic surface: 499.566  Hydrophilic surface: 68.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.