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MAYBRIDGE-ZINC00154981

 MMsINC code: MMs02142769
Type: Neutral
Formula: C11H14N2O5S
SMILES:   s1cc(nc1NC(=O)CCC(O)=O)CC(OCC)=O
InChI:   InChI=1/C11H14N2O5S/c1-2-18-10(17)5-7-6-19-11(12-7)13-8(14)3-4-9(15)16/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=21.6171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.308 g/mol  logS: -1.74135  SlogP: 1.05197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0199466  Sterimol/B1: 2.41669  Sterimol/B2: 2.87246  Sterimol/B3: 3.24118
  Sterimol/B4: 6.49952  Sterimol/L: 18.5391 
 
 Surface and Volume Properties
  Accessible surface: 531.704  Positive charged surface: 343.933  Negative charged surface: 187.772  Volume: 244.75
  Hydrophobic surface: 304.055  Hydrophilic surface: 227.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02142770
MAYBRIDGE-ZINC00154981