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PUBCHEM-ZINC03716121

 MMsINC code: MMs03055390
Type: Neutral
Formula: C16H15N3S
SMILES:   S(Cc1ccccc1)c1ccc(cc1)-c1[nH]nc(N)c1
InChI:   InChI=1/C16H15N3S/c17-16-10-15(18-19-16)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H3,17,18,19)

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Potential Energy
Epot(MMFF94)=44.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.383 g/mol  logS: -5.03754  SlogP: 4.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335919  Sterimol/B1: 3.60754  Sterimol/B2: 3.61721  Sterimol/B3: 3.61766
  Sterimol/B4: 4.82139  Sterimol/L: 18.6982 
 
 Surface and Volume Properties
  Accessible surface: 533.468  Positive charged surface: 291.117  Negative charged surface: 242.351  Volume: 274.25
  Hydrophobic surface: 358.936  Hydrophilic surface: 174.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.