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PUBCHEM-ZINC06251495

 MMsINC code: MMs03638961
Type: Neutral
Formula: C14H14N4O5S
SMILES:   S(=O)(=O)(NCCNC(=O)c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H14N4O5S/c19-14(11-2-1-7-15-10-11)16-8-9-17-24(22,23)13-5-3-12(4-6-13)18(20)21/h1-7,10,17H,8-9H2,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.355 g/mol  logS: -2.69542  SlogP: 0.6981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498897  Sterimol/B1: 3.09875  Sterimol/B2: 4.53952  Sterimol/B3: 4.74145
  Sterimol/B4: 6.01572  Sterimol/L: 17.2827 
 
 Surface and Volume Properties
  Accessible surface: 577.416  Positive charged surface: 301.676  Negative charged surface: 275.74  Volume: 290.625
  Hydrophobic surface: 353.483  Hydrophilic surface: 223.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.