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PUBCHEM-ZINC05113214

 MMsINC code: MMs03201569
Type: Ionized
Formula: C9H25N3S+2
SMILES:   [S-]CC[NH2+]CCC[NH2+]CCCC[NH3+]
InChI:   InChI=1/C9H23N3S/c10-4-1-2-5-11-6-3-7-12-8-9-13/h11-13H,1-10H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.386 g/mol  logS: -0.47018  SlogP: -2.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230998  Sterimol/B1: 2.382  Sterimol/B2: 2.38619  Sterimol/B3: 2.48252
  Sterimol/B4: 3.10201  Sterimol/L: 19.6936 
 
 Surface and Volume Properties
  Accessible surface: 513.164  Positive charged surface: 419.364  Negative charged surface: 93.7997  Volume: 234.125
  Hydrophobic surface: 286.018  Hydrophilic surface: 227.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 3
  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:


MMs03201568
PUBCHEM-ZINC05113214