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IFLAB-ZINC04078850

 MMsINC code: MMs02013907
Type: Neutral
Formula: C15H13N3O4S
SMILES:   s1c(C(=O)C)c(nc1NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C15H13N3O4S/c1-9-14(10(2)19)23-15(16-9)17-13(20)8-5-11-3-6-12(7-4-11)18(21)22/h3-8H,1-2H3,(H,16,17,20)/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -4.90087  SlogP: 3.21422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00339918  Sterimol/B1: 2.18591  Sterimol/B2: 2.20288  Sterimol/B3: 2.512
  Sterimol/B4: 6.21832  Sterimol/L: 19.7782 
 
 Surface and Volume Properties
  Accessible surface: 565.643  Positive charged surface: 263.216  Negative charged surface: 302.427  Volume: 286.25
  Hydrophobic surface: 385.539  Hydrophilic surface: 180.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.