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ENAMINE-ZINC03495165

 MMsINC code: MMs01473457
Type: Neutral
Formula: C15H14N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OC(C(=O)Nc1ccc(cc1)C)C)=O
InChI:   InChI=1/C15H14N2O5S/c1-9-3-5-11(6-4-9)16-14(18)10(2)22-15(19)12-7-8-13(23-12)17(20)21/h3-8,10H,1-2H3,(H,16,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=81.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -5.47233  SlogP: 3.14872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293392  Sterimol/B1: 3.04987  Sterimol/B2: 3.33862  Sterimol/B3: 3.51566
  Sterimol/B4: 6.65635  Sterimol/L: 18.3867 
 
 Surface and Volume Properties
  Accessible surface: 579.859  Positive charged surface: 267.259  Negative charged surface: 312.6  Volume: 289.75
  Hydrophobic surface: 403.183  Hydrophilic surface: 176.676
 
 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.