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ASINEX-ZINC00704148

 MMsINC code: MMs00149177
Type: Neutral
Formula: C20H16N2O3S
SMILES:   s1c2c(OC(N)=C(C#N)C2c2cc(OC)c(OC)cc2)c2c1cccc2
InChI:   InChI=1/C20H16N2O3S/c1-23-14-8-7-11(9-15(14)24-2)17-13(10-21)20(22)25-18-12-5-3-4-6-16(12)26-19(17)18/h3-9,17H,22H2,1-2H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -6.04156  SlogP: 4.13668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249456  Sterimol/B1: 2.06884  Sterimol/B2: 2.69951  Sterimol/B3: 7.40737
  Sterimol/B4: 8.25955  Sterimol/L: 14.6897 
 
 Surface and Volume Properties
  Accessible surface: 604.466  Positive charged surface: 382.073  Negative charged surface: 216.778  Volume: 332.875
  Hydrophobic surface: 466.873  Hydrophilic surface: 137.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.