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PUBCHEM-ZINC03872697

 MMsINC code: MMs03081402
Type: Neutral
Formula: C8H12N2O6S
SMILES:   SC=1NC(=O)C2(OC(CO)C(O)C(O)C2O)N=1
InChI:   InChI=1/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3+,4-,5-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=95.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.258 g/mol  logS: -0.97573  SlogP: -3.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203016  Sterimol/B1: 3.29169  Sterimol/B2: 3.3459  Sterimol/B3: 3.79419
  Sterimol/B4: 5.89857  Sterimol/L: 11.5533 
 
 Surface and Volume Properties
  Accessible surface: 419.074  Positive charged surface: 260.369  Negative charged surface: 158.704  Volume: 202.25
  Hydrophobic surface: 112.723  Hydrophilic surface: 306.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03081403
PUBCHEM-ZINC03872697