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PUBCHEM-ZINC02178133

 MMsINC code: MMs02881653
Type: Neutral
Formula: C12H16N2O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)C(OCC)=O)cc1
InChI:   InChI=1/C12H16N2O5S/c1-4-19-12(16)11(15)13-9-5-7-10(8-6-9)20(17,18)14(2)3/h5-8H,4H2,1-3H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=59.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -2.23591  SlogP: 0.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340615  Sterimol/B1: 2.97498  Sterimol/B2: 3.52976  Sterimol/B3: 3.62171
  Sterimol/B4: 5.1144  Sterimol/L: 17.8784 
 
 Surface and Volume Properties
  Accessible surface: 536.239  Positive charged surface: 351.313  Negative charged surface: 184.926  Volume: 263.375
  Hydrophobic surface: 358.897  Hydrophilic surface: 177.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.