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PUBCHEM-ZINC05718127

 MMsINC code: MMs03357376
Type: Neutral
Formula: C9H13N3O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1OC)N(C)C
InChI:   InChI=1/C9H13N3O5S/c1-11(2)18(15,16)10-8-5-4-7(12(13)14)6-9(8)17-3/h4-6,10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.285 g/mol  logS: -1.83634  SlogP: 0.8217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175884  Sterimol/B1: 2.53034  Sterimol/B2: 4.54106  Sterimol/B3: 4.70357
  Sterimol/B4: 5.79681  Sterimol/L: 12.2272 
 
 Surface and Volume Properties
  Accessible surface: 448.262  Positive charged surface: 282.237  Negative charged surface: 166.025  Volume: 224.75
  Hydrophobic surface: 286.057  Hydrophilic surface: 162.205
 
 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.