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NCID-ZINC01621760

 MMsINC code: MMs02269615
Type: Ionized
Formula: C12H30N2OS+2
SMILES:   S(=O)(CC[NH+](CC)CC)CC[NH+](CC)CC
InChI:   InChI=1/C12H28N2OS/c1-5-13(6-2)9-11-16(15)12-10-14(7-3)8-4/h5-12H2,1-4H3/p+2

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Potential Energy
Epot(MMFF94)=31.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.451 g/mol  logS: -0.90703  SlogP: -1.4155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562516  Sterimol/B1: 2.52786  Sterimol/B2: 2.68521  Sterimol/B3: 4.78117
  Sterimol/B4: 6.39316  Sterimol/L: 15.1175 
 
 Surface and Volume Properties
  Accessible surface: 559.289  Positive charged surface: 446.135  Negative charged surface: 113.154  Volume: 284.25
  Hydrophobic surface: 413.071  Hydrophilic surface: 146.218
 
 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:


MMs02269614
NCID-ZINC01621760