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PUBCHEM-ZINC02769686

 MMsINC code: MMs02921082
Type: Neutral
Formula: C19H17Cl2NO2S
SMILES:   Clc1c2c(sc1C(=O)NC(C)c1ccc(OCC)cc1)cccc2Cl
InChI:   InChI=1/C19H17Cl2NO2S/c1-3-24-13-9-7-12(8-10-13)11(2)22-19(23)18-17(21)16-14(20)5-4-6-15(16)25-18/h4-11H,3H2,1-2H3,(H,22,23)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.322 g/mol  logS: -7.12564  SlogP: 6.1933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339049  Sterimol/B1: 2.61717  Sterimol/B2: 3.00264  Sterimol/B3: 4.02133
  Sterimol/B4: 7.49974  Sterimol/L: 18.9602 
 
 Surface and Volume Properties
  Accessible surface: 629.51  Positive charged surface: 310.188  Negative charged surface: 313.787  Volume: 346.125
  Hydrophobic surface: 553.623  Hydrophilic surface: 75.887
 
 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.