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PUBCHEM-ZINC02569090

 MMsINC code: MMs02902425
Type: Neutral
Formula: C9H10ClNO3S
SMILES:   ClCC(=O)Nc1sc(cc1C(OC)=O)C
InChI:   InChI=1/C9H10ClNO3S/c1-5-3-6(9(13)14-2)8(15-5)11-7(12)4-10/h3H,4H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.702 g/mol  logS: -3.01238  SlogP: 2.02042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271051  Sterimol/B1: 2.28188  Sterimol/B2: 2.37652  Sterimol/B3: 2.51213
  Sterimol/B4: 8.78185  Sterimol/L: 12.6911 
 
 Surface and Volume Properties
  Accessible surface: 441.775  Positive charged surface: 252.405  Negative charged surface: 189.369  Volume: 208.375
  Hydrophobic surface: 301.021  Hydrophilic surface: 140.754
 
 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.