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ENAMINE-ZINC03269896

 MMsINC code: MMs01341921
Type: Neutral
Formula: C13H15NO5S
SMILES:   s1c(C)c(C)c(C(OC2CCOC2=O)=O)c1NC(=O)C
InChI:   InChI=1/C13H15NO5S/c1-6-7(2)20-11(14-8(3)15)10(6)13(17)19-9-4-5-18-12(9)16/h9H,4-5H2,1-3H3,(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=62.6537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.331 g/mol  logS: -3.17371  SlogP: 1.79564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724632  Sterimol/B1: 2.22075  Sterimol/B2: 3.37885  Sterimol/B3: 3.48916
  Sterimol/B4: 9.51346  Sterimol/L: 13.4541 
 
 Surface and Volume Properties
  Accessible surface: 514.002  Positive charged surface: 303.837  Negative charged surface: 210.165  Volume: 260.625
  Hydrophobic surface: 387.092  Hydrophilic surface: 126.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.