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ENAMINE-ZINC02634448

 MMsINC code: MMs01264573
Type: Neutral
Formula: C13H18N2O5S
SMILES:   S(=O)(=O)(NC(CCC(=O)N)C(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C13H18N2O5S/c1-8-3-4-9(2)11(7-8)21(19,20)15-10(13(17)18)5-6-12(14)16/h3-4,7,10,15H,5-6H2,1-2H3,(H2,14,16)(H,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=29.9894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -2.21534  SlogP: 0.30044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148685  Sterimol/B1: 2.28223  Sterimol/B2: 4.35459  Sterimol/B3: 5.08348
  Sterimol/B4: 7.37171  Sterimol/L: 14.8752 
 
 Surface and Volume Properties
  Accessible surface: 516.01  Positive charged surface: 308.899  Negative charged surface: 207.111  Volume: 272.625
  Hydrophobic surface: 279.797  Hydrophilic surface: 236.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01264574
ENAMINE-ZINC02634448