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KEYORGANICS-ZINC04118196

 MMsINC code: MMs02124961
Type: Ionized
Formula: C20H20ClO3S-
SMILES:   Clc1ccc(SC(CC(=O)c2ccc(cc2)C(C)(C)C)C(=O)[O-])cc1
InChI:   InChI=1/C20H21ClO3S/c1-20(2,3)14-6-4-13(5-7-14)17(22)12-18(19(23)24)25-16-10-8-15(21)9-11-16/h4-11,18H,12H2,1-3H3,(H,23,24)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.896 g/mol  logS: -7.39761  SlogP: 4.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373785  Sterimol/B1: 2.35236  Sterimol/B2: 4.42156  Sterimol/B3: 4.87756
  Sterimol/B4: 6.91512  Sterimol/L: 17.8137 
 
 Surface and Volume Properties
  Accessible surface: 628.73  Positive charged surface: 308.706  Negative charged surface: 320.023  Volume: 353.75
  Hydrophobic surface: 458.935  Hydrophilic surface: 169.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02124960
KEYORGANICS-ZINC04118196