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ENAMINE-ZINC03361015

 MMsINC code: MMs01395873
Type: Ionized
Formula: C10H17N2O2S+
SMILES:   S(=O)(=O)(NCC[NH+](C)C)c1ccccc1
InChI:   InChI=1/C10H16N2O2S/c1-12(2)9-8-11-15(13,14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=17.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.324 g/mol  logS: -1.09636  SlogP: -0.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131156  Sterimol/B1: 3.03228  Sterimol/B2: 3.71388  Sterimol/B3: 4.5122
  Sterimol/B4: 5.12477  Sterimol/L: 12.9354 
 
 Surface and Volume Properties
  Accessible surface: 453.71  Positive charged surface: 318.149  Negative charged surface: 135.561  Volume: 223.25
  Hydrophobic surface: 315.842  Hydrophilic surface: 137.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01395872
ENAMINE-ZINC03361015