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IFLAB-ZINC05144938

 MMsINC code: MMs02071204
Type: Neutral
Formula: C17H17N3O4S
SMILES:   s1c(C)c(C)c(C(=O)NC)c1NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H17N3O4S/c1-10-11(2)25-17(15(10)16(22)18-3)19-14(21)8-7-12-5-4-6-13(9-12)20(23)24/h4-9H,1-3H3,(H,18,22)(H,19,21)/b8-7+

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Potential Energy
Epot(MMFF94)=84.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -5.23592  SlogP: 3.28464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131704  Sterimol/B1: 3.03868  Sterimol/B2: 3.16698  Sterimol/B3: 5.2923
  Sterimol/B4: 6.07659  Sterimol/L: 18.5403 
 
 Surface and Volume Properties
  Accessible surface: 620.096  Positive charged surface: 321.082  Negative charged surface: 299.014  Volume: 321.625
  Hydrophobic surface: 454.163  Hydrophilic surface: 165.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.