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PUBCHEM-ZINC05940450

 MMsINC code: MMs03453926
Type: Neutral
Formula: C17H14Cl2N6S
SMILES:   Clc1cc(NCc2c3c(sc2)nc(nc3N)N)cc(Cl)c1-n1cccc1
InChI:   InChI=1/C17H14Cl2N6S/c18-11-5-10(6-12(19)14(11)25-3-1-2-4-25)22-7-9-8-26-16-13(9)15(20)23-17(21)24-16/h1-6,8,22H,7H2,(H4,20,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.313 g/mol  logS: -6.10146  SlogP: 4.8317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055893  Sterimol/B1: 4.21206  Sterimol/B2: 4.36269  Sterimol/B3: 4.80452
  Sterimol/B4: 5.38888  Sterimol/L: 18.4601 
 
 Surface and Volume Properties
  Accessible surface: 613.88  Positive charged surface: 292.773  Negative charged surface: 317.083  Volume: 339.75
  Hydrophobic surface: 410.649  Hydrophilic surface: 203.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.