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MAYBRIDGE-ZINC03162365

MMsINC code: MMs02161895

Type: Ionized
Formula: C20H20ClO3S-
SMILES:   Clc1ccc(SC(=O)c2c(cc(cc2C)C)CC(C(=O)[O-])(C)C)cc1
InChI:   InChI=1/C20H21ClO3S/c1-12-9-13(2)17(14(10-12)11-20(3,4)19(23)24)18(22)25-16-7-5-15(21)6-8-16/h5-10H,11H2,1-4H3,(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.896 g/mol  logS: -6.8204  SlogP: 4.20791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826282  Sterimol/B1: 2.93882  Sterimol/B2: 4.22502  Sterimol/B3: 4.56469
  Sterimol/B4: 7.56192  Sterimol/L: 16.4703 
 
 Surface and Volume Properties
  Accessible surface: 595.916  Positive charged surface: 279.361  Negative charged surface: 316.555  Volume: 354.375
  Hydrophobic surface: 469.114  Hydrophilic surface: 126.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02161894
MAYBRIDGE-ZINC03162365