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PUBCHEM-ZINC05591585

 MMsINC code: MMs03316133
Type: Ionized
Formula: C9H24N3O2S+
SMILES:   S(=O)(=O)(N(C)C)NCCC[NH+](CC)CC
InChI:   InChI=1/C9H23N3O2S/c1-5-12(6-2)9-7-8-10-15(13,14)11(3)4/h10H,5-9H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.376 g/mol  logS: 0.09844  SlogP: -1.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118953  Sterimol/B1: 2.3412  Sterimol/B2: 3.32005  Sterimol/B3: 4.1933
  Sterimol/B4: 6.55094  Sterimol/L: 12.6984 
 
 Surface and Volume Properties
  Accessible surface: 488.344  Positive charged surface: 380.431  Negative charged surface: 107.914  Volume: 244.75
  Hydrophobic surface: 342.875  Hydrophilic surface: 145.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03316132
PUBCHEM-ZINC05591585