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NCID-ZINC01662147

 MMsINC code: MMs02298994
Type: Ionized
Formula: C10H22NO2S+
SMILES:   S(=O)(=O)(CC[NH+]1C(CCCC1C)C)C
InChI:   InChI=1/C10H21NO2S/c1-9-5-4-6-10(2)11(9)7-8-14(3,12)13/h9-10H,4-8H2,1-3H3/p+1/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.357 g/mol  logS: -0.98378  SlogP: -0.1232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135018  Sterimol/B1: 2.06241  Sterimol/B2: 3.34697  Sterimol/B3: 3.58181
  Sterimol/B4: 6.92246  Sterimol/L: 12.8913 
 
 Surface and Volume Properties
  Accessible surface: 433.908  Positive charged surface: 295.474  Negative charged surface: 138.434  Volume: 224.875
  Hydrophobic surface: 327.686  Hydrophilic surface: 106.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02298993
NCID-ZINC01662147