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PUBCHEM-ZINC04551902

 MMsINC code: MMs03133140
Type: Neutral
Formula: C17H15Cl4NO2S
SMILES:   Clc1ccc(SC(NC(=O)Cc2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChI:   InChI=1/C17H15Cl4NO2S/c1-24-13-6-2-11(3-7-13)10-15(23)22-16(17(19,20)21)25-14-8-4-12(18)5-9-14/h2-9,16H,10H2,1H3,(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.19 g/mol  logS: -7.48138  SlogP: 5.91577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129684  Sterimol/B1: 3.08341  Sterimol/B2: 4.59698  Sterimol/B3: 5.84736
  Sterimol/B4: 7.21318  Sterimol/L: 15.6323 
 
 Surface and Volume Properties
  Accessible surface: 607.446  Positive charged surface: 255.046  Negative charged surface: 352.4  Volume: 359.25
  Hydrophobic surface: 399.074  Hydrophilic surface: 208.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.