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ENAMINE-ZINC02888899

 MMsINC code: MMs01288312
Type: Neutral
Formula: C11H19N2O3S2+
SMILES:   s1c(ccc1S(=O)(=O)NCC[NH+]1CCOCC1)C
InChI:   InChI=1/C11H18N2O3S2/c1-10-2-3-11(17-10)18(14,15)12-4-5-13-6-8-16-9-7-13/h2-3,12H,4-9H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=41.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.416 g/mol  logS: -1.66624  SlogP: -0.75008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903233  Sterimol/B1: 2.11538  Sterimol/B2: 3.40931  Sterimol/B3: 3.77633
  Sterimol/B4: 7.77168  Sterimol/L: 14.4128 
 
 Surface and Volume Properties
  Accessible surface: 510.811  Positive charged surface: 344.24  Negative charged surface: 166.571  Volume: 261.875
  Hydrophobic surface: 389.101  Hydrophilic surface: 121.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01288313
ENAMINE-ZINC02888899