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CHEMBRIDGE-ZINC00119489

 MMsINC code: MMs00589276
Type: Neutral
Formula: C17H11ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)n1c3c(nc1)cccc3)cc(OC)cc2
InChI:   InChI=1/C17H11ClN2O2S/c1-22-10-6-7-11-14(8-10)23-16(15(11)18)17(21)20-9-19-12-4-2-3-5-13(12)20/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.806 g/mol  logS: -6.29182  SlogP: 4.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00262234  Sterimol/B1: 2.38943  Sterimol/B2: 2.40637  Sterimol/B3: 3.38259
  Sterimol/B4: 5.67132  Sterimol/L: 18.4416 
 
 Surface and Volume Properties
  Accessible surface: 537.242  Positive charged surface: 275.135  Negative charged surface: 256.699  Volume: 289.625
  Hydrophobic surface: 473.2  Hydrophilic surface: 64.042
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.