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ASINEX-ZINC04031935

 MMsINC code: MMs00297682
Type: Neutral
Formula: C16H13ClN2O3S
SMILES:   Clc1cc2sc(nc2cc1)NC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C16H13ClN2O3S/c1-21-12-6-3-9(7-13(12)22-2)15(20)19-16-18-11-5-4-10(17)8-14(11)23-16/h3-8H,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.81 g/mol  logS: -5.47677  SlogP: 4.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00418099  Sterimol/B1: 1.96943  Sterimol/B2: 2.37367  Sterimol/B3: 2.38083
  Sterimol/B4: 7.52811  Sterimol/L: 18.9779 
 
 Surface and Volume Properties
  Accessible surface: 574.631  Positive charged surface: 333.601  Negative charged surface: 241.03  Volume: 302
  Hydrophobic surface: 482.349  Hydrophilic surface: 92.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.