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ASINEX-ZINC00623313

 MMsINC code: MMs00141968
Type: Neutral
Formula: C18H12ClN3OS
SMILES:   ClC=1C=Cc2n(C=1)c(NC(=O)c1sccc1)c(n2)-c1ccccc1
InChI:   InChI=1/C18H12ClN3OS/c19-13-8-9-15-20-16(12-5-2-1-3-6-12)17(22(15)11-13)21-18(23)14-7-4-10-24-14/h1-11H,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.833 g/mol  logS: -5.92965  SlogP: 5.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550903  Sterimol/B1: 2.5349  Sterimol/B2: 3.00305  Sterimol/B3: 3.74663
  Sterimol/B4: 11.21  Sterimol/L: 14.1927 
 
 Surface and Volume Properties
  Accessible surface: 568.723  Positive charged surface: 236.159  Negative charged surface: 332.564  Volume: 312.375
  Hydrophobic surface: 525.68  Hydrophilic surface: 43.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.