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PUBCHEM-ZINC01973744

 MMsINC code: MMs02836050
Type: Neutral
Formula: C19H22N2O5S
SMILES:   s1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(C(OCC)=O)c1NC(=O)CCCC
InChI:   InChI=1/C19H22N2O5S/c1-4-6-7-15(22)20-18-17(19(23)26-5-2)16(12(3)27-18)13-8-10-14(11-9-13)21(24)25/h8-11H,4-7H2,1-3H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=85.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -7.03049  SlogP: 4.93712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383308  Sterimol/B1: 3.10057  Sterimol/B2: 3.72393  Sterimol/B3: 5.11906
  Sterimol/B4: 7.49297  Sterimol/L: 20.1155 
 
 Surface and Volume Properties
  Accessible surface: 666.654  Positive charged surface: 386.266  Negative charged surface: 280.388  Volume: 361.375
  Hydrophobic surface: 476.961  Hydrophilic surface: 189.693
 
 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.