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PUBCHEM-ZINC03076012

 MMsINC code: MMs02990195
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S(=O)(=O)(NCCC#N)c1ccccc1
InChI:   InChI=1/C9H10N2O2S/c10-7-4-8-11-14(12,13)9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.52804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -1.48215  SlogP: 0.878584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14047  Sterimol/B1: 2.73554  Sterimol/B2: 3.47337  Sterimol/B3: 4.62253
  Sterimol/B4: 5.65156  Sterimol/L: 12.0219 
 
 Surface and Volume Properties
  Accessible surface: 406.601  Positive charged surface: 212.124  Negative charged surface: 194.476  Volume: 188.5
  Hydrophobic surface: 242.613  Hydrophilic surface: 163.988
 
 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.