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PUBCHEM-ZINC02855431

MMsINC code: MMs02940718

Type: Neutral
Formula: C19H16ClNO4S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(OC)cc2)c(Oc2ccccc2)cc1
InChI:   InChI=1/C19H16ClNO4S/c1-24-15-8-10-17(11-9-15)26(22,23)21-18-13-14(20)7-12-19(18)25-16-5-3-2-4-6-16/h2-13,21H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.859 g/mol  logS: -5.6141  SlogP: 4.9417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208103  Sterimol/B1: 2.85532  Sterimol/B2: 3.59832  Sterimol/B3: 6.84124
  Sterimol/B4: 7.86343  Sterimol/L: 15.018 
 
 Surface and Volume Properties
  Accessible surface: 609.78  Positive charged surface: 311.438  Negative charged surface: 298.342  Volume: 337.625
  Hydrophobic surface: 520.682  Hydrophilic surface: 89.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.