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NCID-ZINC04896968

 MMsINC code: MMs02413991
Type: Neutral
Formula: C13H21N3O7S
SMILES:   S(C(N)=N)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N
InChI:   InChI=1/C13H21N3O7S/c1-5(17)20-4-8-10(21-6(2)18)11(22-7(3)19)9(14)12(23-8)24-13(15)16/h8-12H,4,14H2,1-3H3,(H3,15,16)/t8-,9+,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=55.8332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.391 g/mol  logS: -2.22786  SlogP: -0.90823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140025  Sterimol/B1: 2.67241  Sterimol/B2: 3.30634  Sterimol/B3: 4.83318
  Sterimol/B4: 9.0881  Sterimol/L: 15.0807 
 
 Surface and Volume Properties
  Accessible surface: 591.727  Positive charged surface: 390.478  Negative charged surface: 201.249  Volume: 312.75
  Hydrophobic surface: 318.516  Hydrophilic surface: 273.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02413992
NCID-ZINC04896968