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NCID-ZINC01734459

 MMsINC code: MMs02356798
Type: Neutral
Formula: C8H10N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1)NC(OC)=O
InChI:   InChI=1/C8H10N2O4S/c1-14-8(11)10-15(12,13)9-7-5-3-2-4-6-7/h2-6,9H,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=-38.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.244 g/mol  logS: -1.58417  SlogP: 0.6993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109825  Sterimol/B1: 2.38467  Sterimol/B2: 2.87739  Sterimol/B3: 4.34599
  Sterimol/B4: 6.00627  Sterimol/L: 12.4096 
 
 Surface and Volume Properties
  Accessible surface: 413.281  Positive charged surface: 236.252  Negative charged surface: 177.028  Volume: 188.375
  Hydrophobic surface: 267.678  Hydrophilic surface: 145.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.