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PUBCHEM-ZINC02861776

 MMsINC code: MMs02944524
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1cc(nc1Nc1ccc(cc1C)C)-c1ccc(O)cc1
InChI:   InChI=1/C17H16N2OS/c1-11-3-8-15(12(2)9-11)18-17-19-16(10-21-17)13-4-6-14(20)7-5-13/h3-10,20H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=74.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -5.14419  SlogP: 4.87614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206898  Sterimol/B1: 2.8039  Sterimol/B2: 2.83579  Sterimol/B3: 2.94814
  Sterimol/B4: 5.90112  Sterimol/L: 18.0051 
 
 Surface and Volume Properties
  Accessible surface: 549.12  Positive charged surface: 311.169  Negative charged surface: 237.951  Volume: 287.25
  Hydrophobic surface: 466.754  Hydrophilic surface: 82.366
 
 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.