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OAKWOOD-ZINC04312811

 MMsINC code: MMs02553092
Type: Ionized
Formula: C8H19N2O2S+
SMILES:   S(=O)(=O)(NCCC1[NH2+]CCCC1)C
InChI:   InChI=1/C8H18N2O2S/c1-13(11,12)10-7-5-8-4-2-3-6-9-8/h8-10H,2-7H2,1H3/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.318 g/mol  logS: -0.09747  SlogP: -0.9584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752562  Sterimol/B1: 2.94491  Sterimol/B2: 3.19976  Sterimol/B3: 3.31622
  Sterimol/B4: 4.79239  Sterimol/L: 13.2281 
 
 Surface and Volume Properties
  Accessible surface: 426.049  Positive charged surface: 310.726  Negative charged surface: 115.323  Volume: 201.5
  Hydrophobic surface: 295.881  Hydrophilic surface: 130.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02553091
OAKWOOD-ZINC04312811