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MAYBRIDGE-ZINC00142037

 MMsINC code: MMs02139756
Type: Neutral
Formula: C15H10N2O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C#C)c1ccc(cc1)C#N
InChI:   InChI=1/C15H10N2O2S/c1-2-12-4-3-5-14(10-12)17-20(18,19)15-8-6-13(11-16)7-9-15/h1,3-10,17H

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Potential Energy
Epot(MMFF94)=41.0376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.323 g/mol  logS: -4.28986  SlogP: 2.34039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246682  Sterimol/B1: 2.23565  Sterimol/B2: 2.58518  Sterimol/B3: 5.42236
  Sterimol/B4: 7.72454  Sterimol/L: 12.7956 
 
 Surface and Volume Properties
  Accessible surface: 502.246  Positive charged surface: 214.898  Negative charged surface: 287.348  Volume: 257.625
  Hydrophobic surface: 343.546  Hydrophilic surface: 158.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.