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PUBCHEM-ZINC02849013

 MMsINC code: MMs02937230
Type: Neutral
Formula: C21H21N3O6S
SMILES:   S(=O)(=O)(c1c(nn(C(C)(C)C)c1OC(=O)c1ccccc1[N+](=O)[O-])C)c1c
cccc1
InChI:   InChI=1/C21H21N3O6S/c1-14-18(31(28,29)15-10-6-5-7-11-15)19(23(22-14)21(2,3)4)30-20(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)=147.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.48 g/mol  logS: -6.19005  SlogP: 4.21822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264807  Sterimol/B1: 3.12683  Sterimol/B2: 4.97201  Sterimol/B3: 6.22416
  Sterimol/B4: 6.83681  Sterimol/L: 14.6734 
 
 Surface and Volume Properties
  Accessible surface: 642.444  Positive charged surface: 328.431  Negative charged surface: 314.013  Volume: 387.75
  Hydrophobic surface: 488.805  Hydrophilic surface: 153.639
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.