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PUBCHEM-ZINC02574391

 MMsINC code: MMs02903447
Type: Neutral
Formula: C9H12N2O5S
SMILES:   s1cc(nc1C1OC(CO)C(O)C1O)C(=O)N
InChI:   InChI=1/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=71.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.27 g/mol  logS: -0.14879  SlogP: -1.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090064  Sterimol/B1: 2.30505  Sterimol/B2: 2.50213  Sterimol/B3: 4.26592
  Sterimol/B4: 5.83803  Sterimol/L: 13.332 
 
 Surface and Volume Properties
  Accessible surface: 448.114  Positive charged surface: 286.929  Negative charged surface: 161.185  Volume: 210.25
  Hydrophobic surface: 188.375  Hydrophilic surface: 259.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02903448
PUBCHEM-ZINC02574391