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ENAMINE-ZINC03284519

 MMsINC code: MMs01349815
Type: Neutral
Formula: C23H23N3O5S2
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCCc1ccc(S(=O)(=O)N)c
c1
InChI:   InChI=1/C23H23N3O5S2/c24-32(28,29)20-10-8-17(9-11-20)12-14-25-23(27)19-5-3-6-21(16-19)33(30,31)26-15-13-18-4-1-2-7-22(18)26/h1-11,16H,12-15H2,(H,25,27)(H2,24,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.585 g/mol  logS: -5.50828  SlogP: 2.05784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399906  Sterimol/B1: 2.55028  Sterimol/B2: 3.86065  Sterimol/B3: 4.43225
  Sterimol/B4: 9.69476  Sterimol/L: 21.7963 
 
 Surface and Volume Properties
  Accessible surface: 753.836  Positive charged surface: 406.583  Negative charged surface: 347.253  Volume: 421.875
  Hydrophobic surface: 527.171  Hydrophilic surface: 226.665
 
 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


MMs01349816
ENAMINE-ZINC03284519