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NCID-ZINC01711458

 MMsINC code: MMs02338493
Type: Ionized
Formula: C7H6ClO3S-
SMILES:   ClC(S(=O)(=O)[O-])c1ccccc1
InChI:   InChI=1/C7H7ClO3S/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,(H,9,10,11)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.641 g/mol  logS: -2.09652  SlogP: 1.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132239  Sterimol/B1: 3.52439  Sterimol/B2: 3.60278  Sterimol/B3: 3.92374
  Sterimol/B4: 4.33068  Sterimol/L: 10.9552 
 
 Surface and Volume Properties
  Accessible surface: 353.773  Positive charged surface: 114.376  Negative charged surface: 239.397  Volume: 158
  Hydrophobic surface: 189.309  Hydrophilic surface: 164.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02338492
NCID-ZINC01711458