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OTAVA-ZINC00943752

 MMsINC code: MMs02556980
Type: Neutral
Formula: C22H20N4O5S
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1N1CCN(CC1)C(=O)c1ccccc1[N+](=
O)[O-]
InChI:   InChI=1/C22H20N4O5S/c1-31-16-8-6-15(7-9-16)14-19-20(27)23-22(32-19)25-12-10-24(11-13-25)21(28)17-4-2-3-5-18(17)26(29)30/h2-9,14H,10-13H2,1H3/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.491 g/mol  logS: -5.90337  SlogP: 3.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302026  Sterimol/B1: 3.33949  Sterimol/B2: 4.14962  Sterimol/B3: 4.46713
  Sterimol/B4: 4.75762  Sterimol/L: 22.1389 
 
 Surface and Volume Properties
  Accessible surface: 694.637  Positive charged surface: 413.085  Negative charged surface: 281.552  Volume: 394.25
  Hydrophobic surface: 497.782  Hydrophilic surface: 196.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.