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PUBCHEM-ZINC06122982

 MMsINC code: MMs03549173
Type: Neutral
Formula: C20H22N2O5S
SMILES:   s1c(C)c(CC)c(C(OC(C)C)=O)c1NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H22N2O5S/c1-5-16-13(4)28-19(18(16)20(24)27-12(2)3)21-17(23)11-8-14-6-9-15(10-7-14)22(25)26/h6-12H,5H2,1-4H3,(H,21,23)/b11-8+

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Potential Energy
Epot(MMFF94)=97.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -6.64116  SlogP: 4.74419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292869  Sterimol/B1: 2.1556  Sterimol/B2: 5.05305  Sterimol/B3: 5.0575
  Sterimol/B4: 7.76348  Sterimol/L: 19.5093 
 
 Surface and Volume Properties
  Accessible surface: 689.665  Positive charged surface: 352.572  Negative charged surface: 337.093  Volume: 370.5
  Hydrophobic surface: 485.206  Hydrophilic surface: 204.459
 
 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.