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ASINEX-ZINC04125440

 MMsINC code: MMs00305931
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2nc3c(cc2C#N)cc(OC)cc3)ccc1
InChI:   InChI=1/C19H14ClN3O2S/c1-25-16-5-6-17-12(8-16)7-13(10-21)19(23-17)26-11-18(24)22-15-4-2-3-14(20)9-15/h2-9H,11H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.859 g/mol  logS: -6.43811  SlogP: 4.49928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098739  Sterimol/B1: 2.58425  Sterimol/B2: 2.78117  Sterimol/B3: 3.45623
  Sterimol/B4: 9.37429  Sterimol/L: 19.9339 
 
 Surface and Volume Properties
  Accessible surface: 643.082  Positive charged surface: 339.022  Negative charged surface: 298.524  Volume: 340
  Hydrophobic surface: 470.962  Hydrophilic surface: 172.12
 
 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.