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KEYORGANICS-ZINC01382309

 MMsINC code: MMs02094099
Type: Neutral
Formula: C18H11Cl2F3N2O3S
SMILES:   Clc1cc(cnc1Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)C(F)(F)F
InChI:   InChI=1/C18H11Cl2F3N2O3S/c19-12-1-3-13(4-2-12)25-29(26,27)15-7-5-14(6-8-15)28-17-16(20)9-11(10-24-17)18(21,22)23/h1-10,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.263 g/mol  logS: -6.40768  SlogP: 6.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105877  Sterimol/B1: 3.83358  Sterimol/B2: 4.94154  Sterimol/B3: 5.67053
  Sterimol/B4: 5.85808  Sterimol/L: 16.8277 
 
 Surface and Volume Properties
  Accessible surface: 645.272  Positive charged surface: 233.131  Negative charged surface: 412.141  Volume: 349.5
  Hydrophobic surface: 454.225  Hydrophilic surface: 191.047
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.