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PUBCHEM-ZINC05816833

 MMsINC code: MMs03395927
Type: Neutral
Formula: C15H15N3S
SMILES:   S=C(Nc1ccccc1)N\N=C(/C)\c1ccccc1
InChI:   InChI=1/C15H15N3S/c1-12(13-8-4-2-5-9-13)17-18-15(19)16-14-10-6-3-7-11-14/h2-11H,1H3,(H2,16,18,19)/b17-12-

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Potential Energy
Epot(MMFF94)=110.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.372 g/mol  logS: -4.77656  SlogP: 3.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510187  Sterimol/B1: 2.1139  Sterimol/B2: 3.01403  Sterimol/B3: 3.5093
  Sterimol/B4: 7.31028  Sterimol/L: 15.8271 
 
 Surface and Volume Properties
  Accessible surface: 522.521  Positive charged surface: 278.06  Negative charged surface: 244.462  Volume: 266
  Hydrophobic surface: 429.732  Hydrophilic surface: 92.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.