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ENAMINE-ZINC01054601

 MMsINC code: MMs01237742
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C12H16N2O4S/c1-18-12(15)13-10-4-6-11(7-5-10)19(16,17)14-8-2-3-9-14/h4-7H,2-3,8-9H2,1H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=26.8948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.12973  SlogP: 1.6494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834594  Sterimol/B1: 2.75794  Sterimol/B2: 3.30353  Sterimol/B3: 4.86891
  Sterimol/B4: 5.01292  Sterimol/L: 15.9466 
 
 Surface and Volume Properties
  Accessible surface: 499.332  Positive charged surface: 343.222  Negative charged surface: 156.109  Volume: 251.375
  Hydrophobic surface: 376.572  Hydrophilic surface: 122.76
 
 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.