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ASINEX-ZINC00178222

 MMsINC code: MMs00085512
Type: Ionized
Formula: C12H25N2O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C1CCCC1)CCC
InChI:   InChI=1/C12H24N2O2S/c1-2-11-17(15,16)14-9-7-13(8-10-14)12-5-3-4-6-12/h12H,2-11H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=35.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.41 g/mol  logS: -0.98182  SlogP: -0.1307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519505  Sterimol/B1: 2.56191  Sterimol/B2: 2.73475  Sterimol/B3: 4.45879
  Sterimol/B4: 5.22145  Sterimol/L: 16.3125 
 
 Surface and Volume Properties
  Accessible surface: 504.818  Positive charged surface: 390.14  Negative charged surface: 114.678  Volume: 264.75
  Hydrophobic surface: 411.416  Hydrophilic surface: 93.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00085511
ASINEX-ZINC00178222