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PUBCHEM-ZINC05979931

 MMsINC code: MMs03475298
Type: Neutral
Formula: C21H18N2O5S
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C21H18N2O5S/c1-3-28-21(25)18-16(14-10-8-13(2)9-11-14)12-29-20(18)22-19(24)15-6-4-5-7-17(15)23(26)27/h4-12H,3H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -7.71935  SlogP: 5.06072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05465  Sterimol/B1: 2.43671  Sterimol/B2: 3.09594  Sterimol/B3: 4.31723
  Sterimol/B4: 9.10594  Sterimol/L: 18.3626 
 
 Surface and Volume Properties
  Accessible surface: 668.764  Positive charged surface: 340.341  Negative charged surface: 328.423  Volume: 366.625
  Hydrophobic surface: 529.353  Hydrophilic surface: 139.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.