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ASINEX-ZINC00178227

 MMsINC code: MMs00085518
Type: Ionized
Formula: C10H23N2O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C)C)CCC
InChI:   InChI=1/C10H22N2O2S/c1-4-9-15(13,14)12-7-5-11(6-8-12)10(2)3/h10H,4-9H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.372 g/mol  logS: -0.68032  SlogP: -0.6649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970837  Sterimol/B1: 2.7882  Sterimol/B2: 2.93626  Sterimol/B3: 4.61914
  Sterimol/B4: 5.28187  Sterimol/L: 14.7891 
 
 Surface and Volume Properties
  Accessible surface: 467.274  Positive charged surface: 342.314  Negative charged surface: 124.96  Volume: 239.875
  Hydrophobic surface: 328.802  Hydrophilic surface: 138.472
 
 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:


MMs00085517
ASINEX-ZINC00178227