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ENAMINE-ZINC03201389

 MMsINC code: MMs01304462
Type: Neutral
Formula: C12H15N3O6S
SMILES:   S(=O)(=O)(NCC(=O)NCC(O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H15N3O6S/c1-8(16)15-9-2-4-10(5-3-9)22(20,21)14-6-11(17)13-7-12(18)19/h2-5,14H,6-7H2,1H3,(H,13,17)(H,15,16)(H,18,19)

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Potential Energy
Epot(MMFF94)=39.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.333 g/mol  logS: -1.60072  SlogP: -0.8759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505371  Sterimol/B1: 2.59685  Sterimol/B2: 2.74654  Sterimol/B3: 4.20163
  Sterimol/B4: 7.40777  Sterimol/L: 17.9065 
 
 Surface and Volume Properties
  Accessible surface: 558.806  Positive charged surface: 318.594  Negative charged surface: 240.212  Volume: 270.875
  Hydrophobic surface: 262.669  Hydrophilic surface: 296.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01304463
ENAMINE-ZINC03201389