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NCID-ZINC00453506

 MMsINC code: MMs02217121
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC#N)C
InChI:   InChI=1/C9H10N2O2S/c1-14(12,13)11-9-4-2-8(3-5-9)6-7-10/h2-5,11H,6H2,1H3

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Potential Energy
Epot(MMFF94)=23.3684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -1.63526  SlogP: 1.12415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114065  Sterimol/B1: 2.18917  Sterimol/B2: 2.57752  Sterimol/B3: 4.13277
  Sterimol/B4: 4.82477  Sterimol/L: 13.125 
 
 Surface and Volume Properties
  Accessible surface: 400.262  Positive charged surface: 215.983  Negative charged surface: 184.279  Volume: 187.75
  Hydrophobic surface: 229.022  Hydrophilic surface: 171.24
 
 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.