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PUBCHEM-ZINC05385559

 MMsINC code: MMs03254631
Type: Neutral
Formula: C9H13N3O8S
SMILES:   S(OCC1OC(N2N=CC(=O)NC2=O)C(O)C1O)(=O)(=O)C
InChI:   InChI=1/C9H13N3O8S/c1-21(17,18)19-3-4-6(14)7(15)8(20-4)12-9(16)11-5(13)2-10-12/h2,4,6-8,14-15H,3H2,1H3,(H,11,13,16)/t4-,6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=93.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.282 g/mol  logS: -0.40659  SlogP: -3.0531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160404  Sterimol/B1: 3.2036  Sterimol/B2: 3.25468  Sterimol/B3: 4.9259
  Sterimol/B4: 5.46658  Sterimol/L: 14.0995 
 
 Surface and Volume Properties
  Accessible surface: 486.199  Positive charged surface: 284.57  Negative charged surface: 201.628  Volume: 240.5
  Hydrophobic surface: 174.705  Hydrophilic surface: 311.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.