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ENAMINE-ZINC03496387

 MMsINC code: MMs01473995
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OC(C(=O)Nc1c(cc(cc1C)C)C)C)=O
InChI:   InChI=1/C17H18N2O5S/c1-9-7-10(2)15(11(3)8-9)18-16(20)12(4)24-17(21)13-5-6-14(25-13)19(22)23/h5-8,12H,1-4H3,(H,18,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=102.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -5.79327  SlogP: 3.76556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556441  Sterimol/B1: 2.75907  Sterimol/B2: 3.66118  Sterimol/B3: 4.2353
  Sterimol/B4: 6.71091  Sterimol/L: 18.5231 
 
 Surface and Volume Properties
  Accessible surface: 615.82  Positive charged surface: 295.101  Negative charged surface: 320.719  Volume: 322.25
  Hydrophobic surface: 453.759  Hydrophilic surface: 162.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.