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PUBCHEM-ZINC04238139

 MMsINC code: MMs03105832
Type: Ionized
Formula: C13H23N3S+2
SMILES:   s1ccnc1C[NH+]1CC2(CCC1)CC[NH2+]CC2
InChI:   InChI=1/C13H21N3S/c1-2-13(3-5-14-6-4-13)11-16(8-1)10-12-15-7-9-17-12/h7,9,14H,1-6,8,10-11H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.414 g/mol  logS: -0.73159  SlogP: -0.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154395  Sterimol/B1: 2.70519  Sterimol/B2: 3.83812  Sterimol/B3: 4.12406
  Sterimol/B4: 5.48444  Sterimol/L: 14.5109 
 
 Surface and Volume Properties
  Accessible surface: 476.37  Positive charged surface: 381.515  Negative charged surface: 94.855  Volume: 260.75
  Hydrophobic surface: 400.691  Hydrophilic surface: 75.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03105831
PUBCHEM-ZINC04238139