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NCID-ZINC05812407

 MMsINC code: MMs02501537
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)=116.125 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: 0.173227  Sterimol/B1: 2.53386  Sterimol/B2: 3.6619  Sterimol/B3: 4.19637
  Sterimol/B4: 8.92657  Sterimol/L: 12.8559 
 
 Surface and Volume Properties
  Accessible surface: 499.291  Positive charged surface: 303.433  Negative charged surface: 195.858  Volume: 278.875
  Hydrophobic surface: 236.183  Hydrophilic surface: 263.108
 
 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


MMs02501538
NCID-ZINC05812407