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PUBCHEM-ZINC04217560

 MMsINC code: MMs03102453
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-/m1/s1

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Potential Energy
Epot(MMFF94)=70.7306 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: 0.0988638  Sterimol/B1: 2.21861  Sterimol/B2: 2.40379  Sterimol/B3: 4.41903
  Sterimol/B4: 5.93035  Sterimol/L: 13.1849 
 
 Surface and Volume Properties
  Accessible surface: 448.519  Positive charged surface: 286.431  Negative charged surface: 162.088  Volume: 208.5
  Hydrophobic surface: 182.897  Hydrophilic surface: 265.622
 
 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


MMs03102454
PUBCHEM-ZINC04217560