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PUBCHEM-ZINC04703735

 MMsINC code: MMs03161028
Type: Neutral
Formula: C18H17N3O4S
SMILES:   S(=O)(=O)(NCCNc1ccccc1[N+](=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H17N3O4S/c22-21(23)18-8-4-3-7-17(18)19-11-12-20-26(24,25)16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13,19-20H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -5.48177  SlogP: 3.1384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781957  Sterimol/B1: 3.02767  Sterimol/B2: 3.35417  Sterimol/B3: 5.6741
  Sterimol/B4: 7.14809  Sterimol/L: 17.6061 
 
 Surface and Volume Properties
  Accessible surface: 614.757  Positive charged surface: 291.048  Negative charged surface: 313.331  Volume: 326.625
  Hydrophobic surface: 446.326  Hydrophilic surface: 168.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.