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PUBCHEM-ZINC01071871

 MMsINC code: MMs02764048
Type: Neutral
Formula: C24H22N4O5S
SMILES:   S(=O)(=O)(NCCc1c2c([nH]c1C)cccc2)c1cc(ccc1)C(=O)Nc1cc([N+](=
O)[O-])ccc1
InChI:   InChI=1/C24H22N4O5S/c1-16-21(22-10-2-3-11-23(22)26-16)12-13-25-34(32,33)20-9-4-6-17(14-20)24(29)27-18-7-5-8-19(15-18)28(30)31/h2-11,14-15,25-26H,12-13H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.529 g/mol  logS: -6.41574  SlogP: 4.15779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135026  Sterimol/B1: 2.27043  Sterimol/B2: 5.67784  Sterimol/B3: 7.67503
  Sterimol/B4: 8.14372  Sterimol/L: 18.2887 
 
 Surface and Volume Properties
  Accessible surface: 765.922  Positive charged surface: 370.712  Negative charged surface: 389.965  Volume: 424.375
  Hydrophobic surface: 535.237  Hydrophilic surface: 230.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.