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IFLAB-ZINC05250752

 MMsINC code: MMs02082399
Type: Neutral
Formula: C20H23N3O5S
SMILES:   S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)C(=O)NCc2cc(OC)ccc2)cc1
InChI:   InChI=1/C20H23N3O5S/c1-28-18-6-4-5-15(13-18)14-21-19(24)20(25)22-16-7-9-17(10-8-16)23-11-2-3-12-29(23,26)27/h4-10,13H,2-3,11-12,14H2,1H3,(H,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -4.04376  SlogP: 2.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03438  Sterimol/B1: 2.37223  Sterimol/B2: 2.44962  Sterimol/B3: 5.50332
  Sterimol/B4: 7.27568  Sterimol/L: 21.2467 
 
 Surface and Volume Properties
  Accessible surface: 684.285  Positive charged surface: 440.876  Negative charged surface: 243.409  Volume: 374.625
  Hydrophobic surface: 515.63  Hydrophilic surface: 168.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.