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ASINEX-ZINC04746535

 MMsINC code: MMs00369152
Type: Neutral
Formula: C21H12ClN3O2S
SMILES:   Clc1sc(cc1)C(Oc1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2)=O
InChI:   InChI=1/C21H12ClN3O2S/c22-19-10-9-18(28-19)21(26)27-15-7-5-13(6-8-15)11-14(12-23)20-24-16-3-1-2-4-17(16)25-20/h1-11H,(H,24,25)/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.865 g/mol  logS: -7.23692  SlogP: 5.56118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024471  Sterimol/B1: 3.29305  Sterimol/B2: 3.86757  Sterimol/B3: 4.38924
  Sterimol/B4: 4.50835  Sterimol/L: 23.0135 
 
 Surface and Volume Properties
  Accessible surface: 669.937  Positive charged surface: 284.278  Negative charged surface: 385.659  Volume: 354.375
  Hydrophobic surface: 545.696  Hydrophilic surface: 124.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.