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IFLAB-ZINC05145117

 MMsINC code: MMs02071353
Type: Neutral
Formula: C17H17N3O6S
SMILES:   s1c(C)c(C)c(C(=O)NC(OCC)=O)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H17N3O6S/c1-4-26-17(23)19-15(22)13-9(2)10(3)27-16(13)18-14(21)11-5-7-12(8-6-11)20(24)25/h5-8H,4H2,1-3H3,(H,18,21)(H,19,22,23)

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Potential Energy
Epot(MMFF94)=83.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.404 g/mol  logS: -5.52144  SlogP: 3.41174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435968  Sterimol/B1: 2.1503  Sterimol/B2: 2.47463  Sterimol/B3: 4.85835
  Sterimol/B4: 12.6208  Sterimol/L: 15.6968 
 
 Surface and Volume Properties
  Accessible surface: 644.227  Positive charged surface: 324.395  Negative charged surface: 319.832  Volume: 335.875
  Hydrophobic surface: 427.713  Hydrophilic surface: 216.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.