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PUBCHEM-ZINC01063282

 MMsINC code: MMs02762917
Type: Neutral
Formula: C18H12ClN5OS
SMILES:   Clc1ccc(-n2cnnc2)cc1C(=O)Nc1scc(n1)-c1ccccc1
InChI:   InChI=1/C18H12ClN5OS/c19-15-7-6-13(24-10-20-21-11-24)8-14(15)17(25)23-18-22-16(9-26-18)12-4-2-1-3-5-12/h1-11H,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.847 g/mol  logS: -6.27208  SlogP: 4.2965  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.85186e-07  Sterimol/B1: 2.18381  Sterimol/B2: 2.18619  Sterimol/B3: 4.01085
  Sterimol/B4: 7.69478  Sterimol/L: 17.7704 
 
 Surface and Volume Properties
  Accessible surface: 599.848  Positive charged surface: 274.222  Negative charged surface: 325.626  Volume: 327.875
  Hydrophobic surface: 499.082  Hydrophilic surface: 100.766
 
 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.