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ASINEX-ZINC01882300

 MMsINC code: MMs00259420
Type: Neutral
Formula: C9H22NO3S+
SMILES:   S(O)(=O)(=O)CCC[N+](CC)(CC)CC
InChI:   InChI=1/C9H21NO3S/c1-4-10(5-2,6-3)8-7-9-14(11,12)13/h4-9H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.345 g/mol  logS: -0.562  SlogP: 0.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133114  Sterimol/B1: 2.95661  Sterimol/B2: 3.0349  Sterimol/B3: 4.82354
  Sterimol/B4: 4.82386  Sterimol/L: 13.3294 
 
 Surface and Volume Properties
  Accessible surface: 422.236  Positive charged surface: 266.392  Negative charged surface: 155.843  Volume: 214.375
  Hydrophobic surface: 219.825  Hydrophilic surface: 202.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00259421
ASINEX-ZINC01882300