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PUBCHEM-ZINC02079311

 MMsINC code: MMs02870406
Type: Neutral
Formula: C17H18Cl2O3S
SMILES:   Clc1cc(S(Oc2ccc(cc2)C(CC)(C)C)(=O)=O)ccc1Cl
InChI:   InChI=1/C17H18Cl2O3S/c1-4-17(2,3)12-5-7-13(8-6-12)22-23(20,21)14-9-10-15(18)16(19)11-14/h5-11H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.3 g/mol  logS: -7.48559  SlogP: 5.4487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841023  Sterimol/B1: 2.99796  Sterimol/B2: 3.9486  Sterimol/B3: 4.09386
  Sterimol/B4: 6.9967  Sterimol/L: 14.1161 
 
 Surface and Volume Properties
  Accessible surface: 556.837  Positive charged surface: 241.506  Negative charged surface: 315.331  Volume: 322.25
  Hydrophobic surface: 431.02  Hydrophilic surface: 125.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.