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CHEMBRIDGE-ZINC00473374

 MMsINC code: MMs00627960
Type: Neutral
Formula: C14H14N4O4S
SMILES:   s1c(C(=O)N(C)C)c(nc1NC(=O)c1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C14H14N4O4S/c1-8-11(13(20)17(2)3)23-14(15-8)16-12(19)9-6-4-5-7-10(9)18(21)22/h4-7H,1-3H3,(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.356 g/mol  logS: -4.12292  SlogP: 2.31382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062426  Sterimol/B1: 2.21363  Sterimol/B2: 2.66936  Sterimol/B3: 4.93058
  Sterimol/B4: 6.61778  Sterimol/L: 16.872 
 
 Surface and Volume Properties
  Accessible surface: 559.758  Positive charged surface: 333.269  Negative charged surface: 226.489  Volume: 287.75
  Hydrophobic surface: 414.04  Hydrophilic surface: 145.718
 
 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.