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IFLAB-ZINC02718562

 MMsINC code: MMs02001263
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(c1c(nn(C(C)(C)C)c1OC(=O)c1ccccc1[N+](=O)[O-])C)c1ccccc1
InChI:   InChI=1/C21H21N3O4S/c1-14-18(29-15-10-6-5-7-11-15)19(23(22-14)21(2,3)4)28-20(25)16-12-8-9-13-17(16)24(26)27/h5-13H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -7.07076  SlogP: 5.53662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256145  Sterimol/B1: 2.54632  Sterimol/B2: 5.35146  Sterimol/B3: 6.5863
  Sterimol/B4: 7.48084  Sterimol/L: 13.7647 
 
 Surface and Volume Properties
  Accessible surface: 647.512  Positive charged surface: 339.585  Negative charged surface: 307.927  Volume: 379.875
  Hydrophobic surface: 521.193  Hydrophilic surface: 126.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.