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ENAMINE-ZINC02888887

 MMsINC code: MMs01288308
Type: Neutral
Formula: C9H14N2O3S2
SMILES:   s1c(ccc1S(=O)(=O)NN1CCOCC1)C
InChI:   InChI=1/C9H14N2O3S2/c1-8-2-3-9(15-8)16(12,13)10-11-4-6-14-7-5-11/h2-3,10H,4-7H2,1H3

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Potential Energy
Epot(MMFF94)=66.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.354 g/mol  logS: -1.84825  SlogP: 0.58202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135901  Sterimol/B1: 2.43733  Sterimol/B2: 3.24821  Sterimol/B3: 4.04064
  Sterimol/B4: 6.91453  Sterimol/L: 12.5412 
 
 Surface and Volume Properties
  Accessible surface: 441.836  Positive charged surface: 283.296  Negative charged surface: 158.54  Volume: 221.25
  Hydrophobic surface: 347.726  Hydrophilic surface: 94.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.