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IFLAB-ZINC00948860

 MMsINC code: MMs01981622
Type: Neutral
Formula: C20H17ClO3S
SMILES:   Clc1ccc(SC(CC(=O)c2occc2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H17ClO3S/c1-23-16-8-4-14(5-9-16)20(13-18(22)19-3-2-12-24-19)25-17-10-6-15(21)7-11-17/h2-12,20H,13H2,1H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.872 g/mol  logS: -6.69159  SlogP: 6.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104312  Sterimol/B1: 2.11663  Sterimol/B2: 3.52271  Sterimol/B3: 4.45826
  Sterimol/B4: 11.2393  Sterimol/L: 15.5725 
 
 Surface and Volume Properties
  Accessible surface: 620.562  Positive charged surface: 322.785  Negative charged surface: 297.778  Volume: 340
  Hydrophobic surface: 557.262  Hydrophilic surface: 63.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.