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ENAMINE-ZINC06654134

 MMsINC code: MMs01694058
Type: Neutral
Formula: C13H14N2O4S
SMILES:   S1C=C(N(CCC(OCC(=O)c2[nH]ccc2)=O)C1=O)C
InChI:   InChI=1/C13H14N2O4S/c1-9-8-20-13(18)15(9)6-4-12(17)19-7-11(16)10-3-2-5-14-10/h2-3,5,8,14H,4,6-7H2,1H3

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Potential Energy
Epot(MMFF94)=34.1802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -1.58905  SlogP: 2.1608  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0523346  Sterimol/B1: 2.21967  Sterimol/B2: 3.07306  Sterimol/B3: 3.98689
  Sterimol/B4: 6.53184  Sterimol/L: 17.5821 
 
 Surface and Volume Properties
  Accessible surface: 529.747  Positive charged surface: 259.95  Negative charged surface: 269.796  Volume: 259.375
  Hydrophobic surface: 303.135  Hydrophilic surface: 226.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.