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PUBCHEM-ZINC06521472

 MMsINC code: MMs03779856
Type: Neutral
Formula: C10H14N2O5S
SMILES:   S1C(CO)C(O)C(O)C1N1C(=CC(=O)NC1=O)C
InChI:   InChI=1/C10H14N2O5S/c1-4-2-6(14)11-10(17)12(4)9-8(16)7(15)5(3-13)18-9/h2,5,7-9,13,15-16H,3H2,1H3,(H,11,14,17)/t5-,7+,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=63.7293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.297 g/mol  logS: -1.02705  SlogP: -1.4024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115203  Sterimol/B1: 1.969  Sterimol/B2: 3.52715  Sterimol/B3: 4.06807
  Sterimol/B4: 6.51388  Sterimol/L: 13.3475 
 
 Surface and Volume Properties
  Accessible surface: 432.651  Positive charged surface: 279.926  Negative charged surface: 152.725  Volume: 224.125
  Hydrophobic surface: 199.919  Hydrophilic surface: 232.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.