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PUBCHEM-ZINC02832567

 MMsINC code: MMs02933363
Type: Neutral
Formula: C16H19N3O6S2
SMILES:   S(=O)(=O)(NCCCNS(=O)(=O)c1ccc(cc1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H19N3O6S2/c1-13-7-9-14(10-8-13)26(22,23)17-11-4-12-18-27(24,25)16-6-3-2-5-15(16)19(20)21/h2-3,5-10,17-18H,4,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.475 g/mol  logS: -4.3211  SlogP: 1.55012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797058  Sterimol/B1: 2.95525  Sterimol/B2: 3.92322  Sterimol/B3: 5.18737
  Sterimol/B4: 7.52246  Sterimol/L: 16.6394 
 
 Surface and Volume Properties
  Accessible surface: 636.801  Positive charged surface: 313.231  Negative charged surface: 323.57  Volume: 342.125
  Hydrophobic surface: 424.208  Hydrophilic surface: 212.593
 
 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.