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PUBCHEM-ZINC05857107

 MMsINC code: MMs03420296
Type: Neutral
Formula: C11H15N3O5S
SMILES:   S1CC(OC1COCOC(=O)C)N1C=CC(=NC1=O)N
InChI:   InChI=1/C11H15N3O5S/c1-7(15)18-6-17-4-10-19-9(5-20-10)14-3-2-8(12)13-11(14)16/h2-3,9-10H,4-6H2,1H3,(H2,12,13,16)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=34.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.323 g/mol  logS: -1.81631  SlogP: 0.2457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925541  Sterimol/B1: 2.55366  Sterimol/B2: 3.77872  Sterimol/B3: 5.17923
  Sterimol/B4: 5.45641  Sterimol/L: 15.3613 
 
 Surface and Volume Properties
  Accessible surface: 513.566  Positive charged surface: 348.894  Negative charged surface: 164.673  Volume: 256.125
  Hydrophobic surface: 301.324  Hydrophilic surface: 212.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.