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NCID-ZINC01560990

 MMsINC code: MMs02223249
Type: Neutral
Formula: C9H19N3O6S
SMILES:   S(=O)(=O)(NNC(OC(C)(C)C)=O)CCC(N)C(O)=O
InChI:   InChI=1/C9H19N3O6S/c1-9(2,3)18-8(15)11-12-19(16,17)5-4-6(10)7(13)14/h6,12H,4-5,10H2,1-3H3,(H,11,15)(H,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=69.6561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.332 g/mol  logS: -0.91355  SlogP: -0.8525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554646  Sterimol/B1: 2.31965  Sterimol/B2: 3.03014  Sterimol/B3: 4.78688
  Sterimol/B4: 5.26275  Sterimol/L: 16.4561 
 
 Surface and Volume Properties
  Accessible surface: 530.259  Positive charged surface: 320.654  Negative charged surface: 209.604  Volume: 250.375
  Hydrophobic surface: 194.474  Hydrophilic surface: 335.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.