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PUBCHEM-ZINC03186782

 MMsINC code: MMs03006151
Type: Ionized
Formula: C11H22NO2S+
SMILES:   S1(=O)(=O)CC([NH+](C)C2CCCCC2)CC1
InChI:   InChI=1/C11H21NO2S/c1-12(10-5-3-2-4-6-10)11-7-8-15(13,14)9-11/h10-11H,2-9H2,1H3/p+1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: -1.39696  SlogP: 0.0209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135904  Sterimol/B1: 2.15532  Sterimol/B2: 3.36223  Sterimol/B3: 3.80676
  Sterimol/B4: 6.58284  Sterimol/L: 12.5481 
 
 Surface and Volume Properties
  Accessible surface: 435.348  Positive charged surface: 313.722  Negative charged surface: 121.626  Volume: 227.875
  Hydrophobic surface: 334.307  Hydrophilic surface: 101.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03006150
PUBCHEM-ZINC03186782