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NCID-ZINC01676408

 MMsINC code: MMs02311607
Type: Neutral
Formula: C11H9ClO3S
SMILES:   Clc1c2c(cccc2)c(S(OC)(=O)=O)cc1
InChI:   InChI=1/C11H9ClO3S/c1-15-16(13,14)11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.709 g/mol  logS: -4.3923  SlogP: 2.8283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105426  Sterimol/B1: 2.41931  Sterimol/B2: 4.13797  Sterimol/B3: 4.47928
  Sterimol/B4: 5.70312  Sterimol/L: 11.3248 
 
 Surface and Volume Properties
  Accessible surface: 414.733  Positive charged surface: 183.777  Negative charged surface: 219.558  Volume: 209.25
  Hydrophobic surface: 346.909  Hydrophilic surface: 67.824
 
 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.