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IFLAB-ZINC02713955

 MMsINC code: MMs02000075
Type: Neutral
Formula: C16H13ClN2O2S
SMILES:   Clc1ccc2sc(nc2c1C)NC(=O)c1ccccc1OC
InChI:   InChI=1/C16H13ClN2O2S/c1-9-11(17)7-8-13-14(9)18-16(22-13)19-15(20)10-5-3-4-6-12(10)21-2/h3-8H,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.811 g/mol  logS: -5.58686  SlogP: 4.51902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00486542  Sterimol/B1: 2.37522  Sterimol/B2: 2.51272  Sterimol/B3: 2.98782
  Sterimol/B4: 6.99737  Sterimol/L: 17.0005 
 
 Surface and Volume Properties
  Accessible surface: 546.403  Positive charged surface: 307.01  Negative charged surface: 239.393  Volume: 291.75
  Hydrophobic surface: 479.954  Hydrophilic surface: 66.449
 
 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.