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ASINEX-ZINC00907324

 MMsINC code: MMs00215464
Type: Neutral
Formula: C21H18ClN3O2S
SMILES:   Clc1cccc(NC(=O)CSc2nc3c(cc2C#N)cc(OCC)cc3)c1C
InChI:   InChI=1/C21H18ClN3O2S/c1-3-27-16-7-8-19-14(10-16)9-15(11-23)21(25-19)28-12-20(26)24-18-6-4-5-17(22)13(18)2/h4-10H,3,12H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -6.92579  SlogP: 5.1978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111865  Sterimol/B1: 2.66627  Sterimol/B2: 2.88877  Sterimol/B3: 3.13947
  Sterimol/B4: 9.44813  Sterimol/L: 20.8661 
 
 Surface and Volume Properties
  Accessible surface: 690.124  Positive charged surface: 368.574  Negative charged surface: 316.014  Volume: 373.75
  Hydrophobic surface: 510.71  Hydrophilic surface: 179.414
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.