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PUBCHEM-ZINC01973785

 MMsINC code: MMs02836081
Type: Neutral
Formula: C19H20N2O5S
SMILES:   s1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(C(OCC)=O)c1NC(=O)C=C(C)C
InChI:   InChI=1/C19H20N2O5S/c1-5-26-19(23)17-16(13-6-8-14(9-7-13)21(24)25)12(4)27-18(17)20-15(22)10-11(2)3/h6-10H,5H2,1-4H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=105.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -6.94795  SlogP: 4.71312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558435  Sterimol/B1: 2.31851  Sterimol/B2: 2.49702  Sterimol/B3: 5.02092
  Sterimol/B4: 10.3791  Sterimol/L: 18.721 
 
 Surface and Volume Properties
  Accessible surface: 662.419  Positive charged surface: 363.294  Negative charged surface: 299.126  Volume: 354.375
  Hydrophobic surface: 501.651  Hydrophilic surface: 160.768
 
 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.