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ASINEX-ZINC00917538

 MMsINC code: MMs00219333
Type: Neutral
Formula: C20H16ClN3O3S
SMILES:   Clc1cc(NC(=O)CSc2nc3c(cc2C#N)cc(OC)cc3)c(OC)cc1
InChI:   InChI=1/C20H16ClN3O3S/c1-26-15-4-5-16-12(8-15)7-13(10-22)20(24-16)28-11-19(25)23-17-9-14(21)3-6-18(17)27-2/h3-9H,11H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.885 g/mol  logS: -6.48849  SlogP: 4.50788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155462  Sterimol/B1: 2.90497  Sterimol/B2: 3.01522  Sterimol/B3: 3.57672
  Sterimol/B4: 9.75025  Sterimol/L: 19.7242 
 
 Surface and Volume Properties
  Accessible surface: 688.998  Positive charged surface: 400.827  Negative charged surface: 282.636  Volume: 366.75
  Hydrophobic surface: 513.04  Hydrophilic surface: 175.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.