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PUBCHEM-ZINC06254941

 MMsINC code: MMs03640839
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1c(C)c(C)c(C(OC(C)C)=O)c1NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H18N2O5S/c1-9(2)24-17(21)14-10(3)11(4)25-16(14)18-15(20)12-7-5-6-8-13(12)19(22)23/h5-9H,1-4H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=102.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -5.62012  SlogP: 4.09064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625448  Sterimol/B1: 3.25473  Sterimol/B2: 3.55605  Sterimol/B3: 5.08362
  Sterimol/B4: 7.61088  Sterimol/L: 14.3248 
 
 Surface and Volume Properties
  Accessible surface: 593.613  Positive charged surface: 302.738  Negative charged surface: 290.875  Volume: 321.875
  Hydrophobic surface: 436.278  Hydrophilic surface: 157.335
 
 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.