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PUBCHEM-ZINC00116022

 MMsINC code: MMs02633588
Type: Neutral
Formula: C9H10Cl3NO3S
SMILES:   ClC(Cl)(Cl)C(OC)NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C9H10Cl3NO3S/c1-16-8(9(10,11)12)13-17(14,15)7-5-3-2-4-6-7/h2-6,8,13H,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.608 g/mol  logS: -3.65399  SlogP: 2.7275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242565  Sterimol/B1: 2.23707  Sterimol/B2: 2.27149  Sterimol/B3: 4.81716
  Sterimol/B4: 6.5666  Sterimol/L: 12.306 
 
 Surface and Volume Properties
  Accessible surface: 447.145  Positive charged surface: 167.783  Negative charged surface: 279.362  Volume: 241.75
  Hydrophobic surface: 216.896  Hydrophilic surface: 230.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.