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ENAMINE-ZINC04581600

 MMsINC code: MMs01549410
Type: Neutral
Formula: C17H16N2O5S
SMILES:   s1c2CCCc2cc1C(OCC(=O)Nc1ccc(cc1[N+](=O)[O-])C)=O
InChI:   InChI=1/C17H16N2O5S/c1-10-5-6-12(13(7-10)19(22)23)18-16(20)9-24-17(21)15-8-11-3-2-4-14(11)25-15/h5-8H,2-4,9H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=109.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.39 g/mol  logS: -5.40745  SlogP: 3.24886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118569  Sterimol/B1: 2.50207  Sterimol/B2: 2.81843  Sterimol/B3: 3.04043
  Sterimol/B4: 6.99667  Sterimol/L: 19.4307 
 
 Surface and Volume Properties
  Accessible surface: 610.917  Positive charged surface: 340.125  Negative charged surface: 270.793  Volume: 310.875
  Hydrophobic surface: 459.983  Hydrophilic surface: 150.934
 
 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.