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MAYBRIDGE-ZINC01037595

 MMsINC code: MMs02152278
Type: Neutral
Formula: C12H9Cl2NO3S2
SMILES:   Clc1c(scc1S(=O)(=O)C)C(=O)Nc1ccc(Cl)cc1
InChI:   InChI=1/C12H9Cl2NO3S2/c1-20(17,18)9-6-19-11(10(9)14)12(16)15-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.246 g/mol  logS: -4.77081  SlogP: 3.7107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240964  Sterimol/B1: 2.50753  Sterimol/B2: 2.72184  Sterimol/B3: 4.29243
  Sterimol/B4: 5.69551  Sterimol/L: 16.5678 
 
 Surface and Volume Properties
  Accessible surface: 512.513  Positive charged surface: 173.31  Negative charged surface: 339.203  Volume: 267.875
  Hydrophobic surface: 416.132  Hydrophilic surface: 96.381
 
 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.