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NCID-ZINC05812403

 MMsINC code: MMs02501531
Type: Ionized
Formula: C11H18N2O8S-2
SMILES:   S(CCC(N(N=O)CC1(OCC(O)C(O)C1[O-])O)C(=O)[O-])C
InChI:   InChI=1/C11H19N2O8S/c1-22-3-2-6(10(17)18)13(12-20)5-11(19)9(16)8(15)7(14)4-21-11/h6-9,14-15,19H,2-5H2,1H3,(H,17,18)/q-1/p-1/t6-,7+,8+,9+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=74.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.337 g/mol  logS: -0.84957  SlogP: -2.9189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867179  Sterimol/B1: 2.54088  Sterimol/B2: 3.32218  Sterimol/B3: 4.36601
  Sterimol/B4: 7.39101  Sterimol/L: 15.2906 
 
 Surface and Volume Properties
  Accessible surface: 519.924  Positive charged surface: 276.751  Negative charged surface: 243.173  Volume: 273.625
  Hydrophobic surface: 308.23  Hydrophilic surface: 211.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 3  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs02501530
NCID-ZINC05812403