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PUBCHEM-ZINC06157716

 MMsINC code: MMs03568734
Type: Neutral
Formula: C16H17N3OS
SMILES:   s1c2CCCCc2cc1C(=O)N\N=C(/C)\c1ncccc1
InChI:   InChI=1/C16H17N3OS/c1-11(13-7-4-5-9-17-13)18-19-16(20)15-10-12-6-2-3-8-14(12)21-15/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,19,20)/b18-11-

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Potential Energy
Epot(MMFF94)=85.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -3.63457  SlogP: 3.17584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361138  Sterimol/B1: 2.78588  Sterimol/B2: 3.11295  Sterimol/B3: 3.29223
  Sterimol/B4: 7.52642  Sterimol/L: 15.4093 
 
 Surface and Volume Properties
  Accessible surface: 547.51  Positive charged surface: 357.583  Negative charged surface: 189.926  Volume: 287.125
  Hydrophobic surface: 474.754  Hydrophilic surface: 72.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.