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COMBIBLOCK-ZINC01420756

 MMsINC code: MMs01120259
Type: Neutral
Formula: C9H12N2O4S
SMILES:   s1cc(nc1NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-5(4-16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)

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Potential Energy
Epot(MMFF94)=28.7422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -2.23911  SlogP: 2.1883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536202  Sterimol/B1: 2.37525  Sterimol/B2: 3.10776  Sterimol/B3: 4.03107
  Sterimol/B4: 4.87398  Sterimol/L: 14.5982 
 
 Surface and Volume Properties
  Accessible surface: 448.161  Positive charged surface: 259.181  Negative charged surface: 188.98  Volume: 210.75
  Hydrophobic surface: 219.052  Hydrophilic surface: 229.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01120260
COMBIBLOCK-ZINC01420756