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ENAMINE-ZINC03262835

 MMsINC code: MMs01337748
Type: Neutral
Formula: C13H14N4O5S
SMILES:   S(C=1C(=O)NC(=O)N(CCOC)C=1N)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H14N4O5S/c1-22-7-6-16-11(14)10(12(18)15-13(16)19)23-9-5-3-2-4-8(9)17(20)21/h2-5H,6-7,14H2,1H3,(H,15,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.344 g/mol  logS: -4.16734  SlogP: 1.0129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15965  Sterimol/B1: 2.331  Sterimol/B2: 2.74853  Sterimol/B3: 5.32869
  Sterimol/B4: 6.69471  Sterimol/L: 14.2701 
 
 Surface and Volume Properties
  Accessible surface: 525.737  Positive charged surface: 314.215  Negative charged surface: 211.522  Volume: 280.25
  Hydrophobic surface: 291.056  Hydrophilic surface: 234.681
 
 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.