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PUBCHEM-ZINC00322761

 MMsINC code: MMs02653916
Type: Neutral
Formula: C11H18N2O4S2
SMILES:   s1cc(nc1CN(S(=O)(=O)C)CCC)C(OCC)=O
InChI:   InChI=1/C11H18N2O4S2/c1-4-6-13(19(3,15)16)7-10-12-9(8-18-10)11(14)17-5-2/h8H,4-7H2,1-3H3

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Potential Energy
Epot(MMFF94)=28.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.407 g/mol  logS: -1.33477  SlogP: 1.7578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051793  Sterimol/B1: 3.22897  Sterimol/B2: 3.87481  Sterimol/B3: 4.23364
  Sterimol/B4: 6.50055  Sterimol/L: 16.0122 
 
 Surface and Volume Properties
  Accessible surface: 535.752  Positive charged surface: 322.885  Negative charged surface: 212.867  Volume: 272.5
  Hydrophobic surface: 382.38  Hydrophilic surface: 153.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.