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ENAMINE-ZINC02641105

 MMsINC code: MMs01269120
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S1(=O)(=O)N=C(NC(CC(C)C)C(O)=O)c2c1cccc2
InChI:   InChI=1/C13H16N2O4S/c1-8(2)7-10(13(16)17)14-12-9-5-3-4-6-11(9)20(18,19)15-12/h3-6,8,10H,7H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=43.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.58249  SlogP: 1.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165342  Sterimol/B1: 2.29251  Sterimol/B2: 3.84571  Sterimol/B3: 4.59773
  Sterimol/B4: 7.08417  Sterimol/L: 13.4849 
 
 Surface and Volume Properties
  Accessible surface: 509.343  Positive charged surface: 266.469  Negative charged surface: 242.874  Volume: 256.375
  Hydrophobic surface: 285.117  Hydrophilic surface: 224.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01269121
ENAMINE-ZINC02641105