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ASINEX-ZINC00820740

MMsINC code: MMs00180905

Type: Ionized
Formula: C13H13Cl2N2O4S-
SMILES:   ClCCN(S(=O)(=O)c1cc2c([nH]cc2C(=O)[O-])cc1)CCCl
InChI:   InChI=1/C13H14Cl2N2O4S/c14-3-5-17(6-4-15)22(20,21)9-1-2-12-10(7-9)11(8-16-12)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.229 g/mol  logS: -3.34875  SlogP: 0.9997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160273  Sterimol/B1: 3.01642  Sterimol/B2: 3.17942  Sterimol/B3: 5.98048
  Sterimol/B4: 7.26717  Sterimol/L: 13.0782 
 
 Surface and Volume Properties
  Accessible surface: 532.876  Positive charged surface: 205.441  Negative charged surface: 323.182  Volume: 292.625
  Hydrophobic surface: 197.075  Hydrophilic surface: 335.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00180904
ASINEX-ZINC00820740