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PUBCHEM-ZINC03200302

 MMsINC code: MMs03007438
Type: Neutral
Formula: C14H16N2S
SMILES:   S(Cc1ccc(N)cc1)Cc1ccc(N)cc1
InChI:   InChI=1/C14H16N2S/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8H,9-10,15-16H2

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Potential Energy
Epot(MMFF94)=59.3372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.362 g/mol  logS: -3.55998  SlogP: 3.8172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797353  Sterimol/B1: 2.42062  Sterimol/B2: 3.28777  Sterimol/B3: 3.78178
  Sterimol/B4: 4.82699  Sterimol/L: 16.344 
 
 Surface and Volume Properties
  Accessible surface: 499.436  Positive charged surface: 323.629  Negative charged surface: 175.807  Volume: 246.75
  Hydrophobic surface: 339.044  Hydrophilic surface: 160.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.