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PUBCHEM-ZINC01323861

 MMsINC code: MMs02796730
Type: Neutral
Formula: C13H11Cl2NO4S2
SMILES:   Clc1cc(NS(=O)(=O)c2c(csc2C(OC)=O)C)cc(Cl)c1
InChI:   InChI=1/C13H11Cl2NO4S2/c1-7-6-21-11(13(17)20-2)12(7)22(18,19)16-10-4-8(14)3-9(15)5-10/h3-6,16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.272 g/mol  logS: -4.86417  SlogP: 3.95072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195415  Sterimol/B1: 2.60076  Sterimol/B2: 3.41321  Sterimol/B3: 5.56121
  Sterimol/B4: 8.07551  Sterimol/L: 14.0544 
 
 Surface and Volume Properties
  Accessible surface: 530.601  Positive charged surface: 227.1  Negative charged surface: 303.501  Volume: 290.125
  Hydrophobic surface: 441.203  Hydrophilic surface: 89.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.