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CHEMBLOCK-ZINC04450208

 MMsINC code: MMs00551298
Type: Neutral
Formula: C14H12N2O2S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1ccc(cc1)C#N
InChI:   InChI=1/C14H12N2O2S/c1-11-4-2-3-5-14(11)16-19(17,18)13-8-6-12(10-15)7-9-13/h2-9,16H,1H3

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Potential Energy
Epot(MMFF94)=48.5461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.328 g/mol  logS: -3.55812  SlogP: 2.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30075  Sterimol/B1: 2.54208  Sterimol/B2: 2.91562  Sterimol/B3: 5.95324
  Sterimol/B4: 6.33601  Sterimol/L: 12.1705 
 
 Surface and Volume Properties
  Accessible surface: 470.646  Positive charged surface: 233.236  Negative charged surface: 237.41  Volume: 247
  Hydrophobic surface: 315.73  Hydrophilic surface: 154.916
 
 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.