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ASINEX-ZINC00898112

 MMsINC code: MMs00211792
Type: Neutral
Formula: C13H12Cl2N2O4S2
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C13H12Cl2N2O4S2/c14-10-3-6-12(15)13(7-10)23(20,21)17-8-9-1-4-11(5-2-9)22(16,18)19/h1-7,17H,8H2,(H2,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.287 g/mol  logS: -4.68595  SlogP: 2.3857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731031  Sterimol/B1: 3.06908  Sterimol/B2: 3.51842  Sterimol/B3: 4.80224
  Sterimol/B4: 5.22101  Sterimol/L: 17.2436 
 
 Surface and Volume Properties
  Accessible surface: 563  Positive charged surface: 212.003  Negative charged surface: 350.997  Volume: 295.625
  Hydrophobic surface: 350.686  Hydrophilic surface: 212.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00211793
ASINEX-ZINC00898112