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PUBCHEM-ZINC01437938

 MMsINC code: MMs02805669
Type: Ionized
Formula: C14H16N4S+2
SMILES:   S(c1cc(C(=[NH2+])N)c(cc1)C(=[NH2+])N)c1ccccc1
InChI:   InChI=1/C14H14N4S/c15-13(16)11-7-6-10(8-12(11)14(17)18)19-9-4-2-1-3-5-9/h1-8H,(H3,15,16)(H3,17,18)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.376 g/mol  logS: -5.08712  SlogP: -1.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147417  Sterimol/B1: 2.49781  Sterimol/B2: 4.67988  Sterimol/B3: 4.68386
  Sterimol/B4: 5.54516  Sterimol/L: 13.8291 
 
 Surface and Volume Properties
  Accessible surface: 517.434  Positive charged surface: 345.766  Negative charged surface: 171.668  Volume: 266.125
  Hydrophobic surface: 261.818  Hydrophilic surface: 255.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs02805668
PUBCHEM-ZINC01437938