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PUBCHEM-ZINC06536369

 MMsINC code: MMs03787254
Type: Ionized
Formula: C18H18N4S+2
SMILES:   s1c(ccc1-c1ccc(cc1)C(=[NH2+])N)-c1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C18H16N4S/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -6.68597  SlogP: 0.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179317  Sterimol/B1: 2.10366  Sterimol/B2: 3.02262  Sterimol/B3: 3.46235
  Sterimol/B4: 5.15829  Sterimol/L: 20.0768 
 
 Surface and Volume Properties
  Accessible surface: 599.506  Positive charged surface: 379.898  Negative charged surface: 219.608  Volume: 315.875
  Hydrophobic surface: 350.885  Hydrophilic surface: 248.621
 
 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:


MMs03787253
PUBCHEM-ZINC06536369