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PUBCHEM-ZINC06856605

 MMsINC code: MMs03876719
Type: Neutral
Formula: C9H11NO2S
SMILES:   S(=O)(=O)(N=C(C)C)c1ccccc1
InChI:   InChI=1/C9H11NO2S/c1-8(2)10-13(11,12)9-6-4-3-5-7-9/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.258 g/mol  logS: -2.07833  SlogP: 1.8561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131804  Sterimol/B1: 2.35862  Sterimol/B2: 3.60761  Sterimol/B3: 3.63794
  Sterimol/B4: 4.89891  Sterimol/L: 12.3324 
 
 Surface and Volume Properties
  Accessible surface: 393.514  Positive charged surface: 208.881  Negative charged surface: 184.633  Volume: 183
  Hydrophobic surface: 330.134  Hydrophilic surface: 63.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.