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PUBCHEM-ZINC00481840

 MMsINC code: MMs02690430
Type: Neutral
Formula: C9H11NO3S
SMILES:   s1c(NC(=O)C)c(cc1C)C(OC)=O
InChI:   InChI=1/C9H11NO3S/c1-5-4-7(9(12)13-3)8(14-5)10-6(2)11/h4H,1-3H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -2.25446  SlogP: 1.80152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028038  Sterimol/B1: 2.32168  Sterimol/B2: 2.37656  Sterimol/B3: 2.51212
  Sterimol/B4: 8.79165  Sterimol/L: 11.0205 
 
 Surface and Volume Properties
  Accessible surface: 415.611  Positive charged surface: 264.415  Negative charged surface: 151.196  Volume: 192.75
  Hydrophobic surface: 337.965  Hydrophilic surface: 77.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.