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IFLAB-ZINC04341716

MMsINC code: MMs02045228

Type: Neutral
Formula: C14H12ClN5OS
SMILES:   Clc1cc(-n2ncc3c2ncnc3SCC(=O)NC)ccc1
InChI:   InChI=1/C14H12ClN5OS/c1-16-12(21)7-22-14-11-6-19-20(13(11)17-8-18-14)10-4-2-3-9(15)5-10/h2-6,8H,7H2,1H3,(H,16,21)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.803 g/mol  logS: -5.29235  SlogP: 2.307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011869  Sterimol/B1: 2.60591  Sterimol/B2: 2.96779  Sterimol/B3: 4.25448
  Sterimol/B4: 4.99195  Sterimol/L: 18.7627 
 
 Surface and Volume Properties
  Accessible surface: 564.18  Positive charged surface: 345.389  Negative charged surface: 213.102  Volume: 287.125
  Hydrophobic surface: 414.079  Hydrophilic surface: 150.101
 
 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.