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PUBCHEM-ZINC04634413

 MMsINC code: MMs03143773
Type: Neutral
Formula: C15H14N2OS
SMILES:   S(=O)(c1cccc(N)c1C#N)c1cc(cc(c1)C)C
InChI:   InChI=1/C15H14N2OS/c1-10-6-11(2)8-12(7-10)19(18)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=76.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.356 g/mol  logS: -4.51856  SlogP: 2.92402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123298  Sterimol/B1: 2.34996  Sterimol/B2: 2.44192  Sterimol/B3: 5.00208
  Sterimol/B4: 7.06419  Sterimol/L: 12.0271 
 
 Surface and Volume Properties
  Accessible surface: 487.418  Positive charged surface: 285.007  Negative charged surface: 202.411  Volume: 259.625
  Hydrophobic surface: 340.429  Hydrophilic surface: 146.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.