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PUBCHEM-ZINC00334282

 MMsINC code: MMs02657311
Type: Neutral
Formula: C8H8ClNO3S
SMILES:   Clc1sc(NC(=O)C)c(c1)C(OC)=O
InChI:   InChI=1/C8H8ClNO3S/c1-4(11)10-7-5(8(12)13-2)3-6(9)14-7/h3H,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.675 g/mol  logS: -2.98662  SlogP: 2.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197762  Sterimol/B1: 2.37493  Sterimol/B2: 2.51222  Sterimol/B3: 2.56521
  Sterimol/B4: 8.05032  Sterimol/L: 12.2123 
 
 Surface and Volume Properties
  Accessible surface: 412.204  Positive charged surface: 216.985  Negative charged surface: 195.219  Volume: 188.875
  Hydrophobic surface: 334.518  Hydrophilic surface: 77.686
 
 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.