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NCID-ZINC05812405

 MMsINC code: MMs02501533
Type: Neutral
Formula: C11H20N2O8S
SMILES:   S(CCC(N(N=O)CC1(OCC(O)C(O)C1O)O)C(O)=O)C
InChI:   InChI=1/C11H20N2O8S/c1-22-3-2-6(10(17)18)13(12-20)5-11(19)9(16)8(15)7(14)4-21-11/h6-9,14-16,19H,2-5H2,1H3,(H,17,18)/t6-,7-,8-,9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=97.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.353 g/mol  logS: -0.5176  SlogP: -2.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141811  Sterimol/B1: 2.2125  Sterimol/B2: 3.60239  Sterimol/B3: 5.52755
  Sterimol/B4: 7.82648  Sterimol/L: 15.0109 
 
 Surface and Volume Properties
  Accessible surface: 529.882  Positive charged surface: 342.924  Negative charged surface: 186.958  Volume: 284.5
  Hydrophobic surface: 285.571  Hydrophilic surface: 244.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02501534
NCID-ZINC05812405