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IFLAB-ZINC00254232

 MMsINC code: MMs01978055
Type: Neutral
Formula: C17H16N2S
SMILES:   S(Cc1cc(ccc1C)C)c1ncnc2c1cccc2
InChI:   InChI=1/C17H16N2S/c1-12-7-8-13(2)14(9-12)10-20-17-15-5-3-4-6-16(15)18-11-19-17/h3-9,11H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=57.9541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -6.18282  SlogP: 4.80534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115226  Sterimol/B1: 2.28779  Sterimol/B2: 3.69229  Sterimol/B3: 4.75203
  Sterimol/B4: 6.82719  Sterimol/L: 15.3277 
 
 Surface and Volume Properties
  Accessible surface: 524.12  Positive charged surface: 316.649  Negative charged surface: 202.58  Volume: 279.875
  Hydrophobic surface: 437.09  Hydrophilic surface: 87.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.