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PUBCHEM-ZINC04221120

 MMsINC code: MMs03102575
Type: Neutral
Formula: C17H15ClN2O2S
SMILES:   Clc1cc2nc(SCC(OC)=O)n(c2cc1)Cc1ccccc1
InChI:   InChI=1/C17H15ClN2O2S/c1-22-16(21)11-23-17-19-14-9-13(18)7-8-15(14)20(17)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.838 g/mol  logS: -6.23209  SlogP: 4.2695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0717016  Sterimol/B1: 3.14041  Sterimol/B2: 3.97357  Sterimol/B3: 6.20022
  Sterimol/B4: 7.18215  Sterimol/L: 15.2324 
 
 Surface and Volume Properties
  Accessible surface: 590.637  Positive charged surface: 330.043  Negative charged surface: 260.594  Volume: 312.375
  Hydrophobic surface: 492.305  Hydrophilic surface: 98.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.