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NCID-ZINC01668483

 MMsINC code: MMs02304562
Type: Neutral
Formula: C8H2Cl5NO2S
SMILES:   Clc1cc(Cl)cc2N(SC(Cl)(Cl)Cl)C(Oc12)=O
InChI:   InChI=1/C8H2Cl5NO2S/c9-3-1-4(10)6-5(2-3)14(7(15)16-6)17-8(11,12)13/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.44 g/mol  logS: -7.09247  SlogP: 5.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718073  Sterimol/B1: 2.87401  Sterimol/B2: 3.85173  Sterimol/B3: 3.89277
  Sterimol/B4: 5.64829  Sterimol/L: 12.1006 
 
 Surface and Volume Properties
  Accessible surface: 447.296  Positive charged surface: 64.7886  Negative charged surface: 382.507  Volume: 234.25
  Hydrophobic surface: 208.677  Hydrophilic surface: 238.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.