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ENAMINE-ZINC03502015

 MMsINC code: MMs01477220
Type: Neutral
Formula: C18H18N2O5S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NC(C)C)=O)c1ccccc1
InChI:   InChI=1/C18H18N2O5S/c1-12(2)19-17(21)11-25-18(22)13-8-9-16(15(10-13)20(23)24)26-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=96.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -6.22909  SlogP: 3.4274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395499  Sterimol/B1: 2.4396  Sterimol/B2: 4.2662  Sterimol/B3: 4.80995
  Sterimol/B4: 8.49226  Sterimol/L: 16.9687 
 
 Surface and Volume Properties
  Accessible surface: 643.656  Positive charged surface: 348.674  Negative charged surface: 294.982  Volume: 338.5
  Hydrophobic surface: 421.343  Hydrophilic surface: 222.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.