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PUBCHEM-ZINC00116020

 MMsINC code: MMs02633587
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4648 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: 0.250215  Sterimol/B1: 2.68277  Sterimol/B2: 4.42992  Sterimol/B3: 4.88252
  Sterimol/B4: 6.29431  Sterimol/L: 12.0597 
 
 Surface and Volume Properties
  Accessible surface: 448.416  Positive charged surface: 183.192  Negative charged surface: 265.224  Volume: 240.625
  Hydrophobic surface: 236.242  Hydrophilic surface: 212.174
 
 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.