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PUBCHEM-ZINC01904983

 MMsINC code: MMs02829124
Type: Neutral
Formula: C18H18N2O5S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H18N2O5S/c1-4-25-18(22)16-11(2)12(3)26-17(16)19-15(21)9-8-13-6-5-7-14(10-13)20(23)24/h5-10H,4H2,1-3H3,(H,19,21)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -5.79873  SlogP: 4.10174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208463  Sterimol/B1: 2.09563  Sterimol/B2: 2.52236  Sterimol/B3: 4.71613
  Sterimol/B4: 10.3299  Sterimol/L: 18.4532 
 
 Surface and Volume Properties
  Accessible surface: 650.811  Positive charged surface: 322.066  Negative charged surface: 328.745  Volume: 337
  Hydrophobic surface: 476.347  Hydrophilic surface: 174.464
 
 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.