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KEYORGANICS-ZINC02093309

 MMsINC code: MMs02109910
Type: Neutral
Formula: C15H12Cl2O3S3
SMILES:   Clc1ccc(Cl)cc1S(Oc1ccc(cc1)C1SCCS1)(=O)=O
InChI:   InChI=1/C15H12Cl2O3S3/c16-11-3-6-13(17)14(9-11)23(18,19)20-12-4-1-10(2-5-12)15-21-7-8-22-15/h1-6,9,15H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.362 g/mol  logS: -6.93768  SlogP: 5.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652093  Sterimol/B1: 2.84979  Sterimol/B2: 3.74479  Sterimol/B3: 3.85676
  Sterimol/B4: 7.46592  Sterimol/L: 15.6142 
 
 Surface and Volume Properties
  Accessible surface: 552.381  Positive charged surface: 239.534  Negative charged surface: 312.847  Volume: 315
  Hydrophobic surface: 415.4  Hydrophilic surface: 136.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.