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PUBCHEM-ZINC03076187

 MMsINC code: MMs02990241
Type: Neutral
Formula: C10H13NO3S
SMILES:   S(=O)(=O)(NOCC=C)c1ccc(cc1)C
InChI:   InChI=1/C10H13NO3S/c1-3-8-14-11-15(12,13)10-6-4-9(2)5-7-10/h3-7,11H,1,8H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.73021  SlogP: 1.39092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898575  Sterimol/B1: 2.55485  Sterimol/B2: 2.74174  Sterimol/B3: 4.4403
  Sterimol/B4: 6.72068  Sterimol/L: 13.9493 
 
 Surface and Volume Properties
  Accessible surface: 455.95  Positive charged surface: 243.352  Negative charged surface: 212.598  Volume: 208.125
  Hydrophobic surface: 306.428  Hydrophilic surface: 149.522
 
 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.