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SPECS-ZINC04567150

 MMsINC code: MMs03939066
Type: Neutral
Formula: C13H15NS
SMILES:   S(C)C=1C\C(=N/C)\C=1c1ccc(cc1)C
InChI:   InChI=1/C13H15NS/c1-9-4-6-10(7-5-9)13-11(14-2)8-12(13)15-3/h4-7H,8H2,1-3H3/b14-11+

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Potential Energy
Epot(MMFF94)=65.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -3.86208  SlogP: 3.54362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952362  Sterimol/B1: 3.22675  Sterimol/B2: 3.27155  Sterimol/B3: 3.41104
  Sterimol/B4: 6.63868  Sterimol/L: 12.6027 
 
 Surface and Volume Properties
  Accessible surface: 452.68  Positive charged surface: 256.896  Negative charged surface: 159.494  Volume: 228.375
  Hydrophobic surface: 386.81  Hydrophilic surface: 65.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.