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PUBCHEM-ZINC03872694

 MMsINC code: MMs03081396
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-/m1/s1

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Potential Energy
Epot(MMFF94)=78.3484 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: 0.227753  Sterimol/B1: 3.31957  Sterimol/B2: 4.13587  Sterimol/B3: 4.21079
  Sterimol/B4: 6.5233  Sterimol/L: 11.0464 
 
 Surface and Volume Properties
  Accessible surface: 428.134  Positive charged surface: 267.343  Negative charged surface: 160.791  Volume: 205
  Hydrophobic surface: 114.315  Hydrophilic surface: 313.819
 
 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


MMs03081397
PUBCHEM-ZINC03872694