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ASINEX-ZINC04970926

 MMsINC code: MMs00418726
Type: Neutral
Formula: C20H15ClN2OS
SMILES:   Clc1ccccc1NC(=O)c1n(c2c(scc2)c1)Cc1ccccc1
InChI:   InChI=1/C20H15ClN2OS/c21-15-8-4-5-9-16(15)22-20(24)18-12-19-17(10-11-25-19)23(18)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.872 g/mol  logS: -5.81644  SlogP: 5.9232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735755  Sterimol/B1: 2.20379  Sterimol/B2: 2.37919  Sterimol/B3: 4.69614
  Sterimol/B4: 9.10445  Sterimol/L: 15.698 
 
 Surface and Volume Properties
  Accessible surface: 553.028  Positive charged surface: 252.116  Negative charged surface: 300.912  Volume: 328.875
  Hydrophobic surface: 513.576  Hydrophilic surface: 39.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.