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ENAMINE-ZINC03373628

 MMsINC code: MMs01403123
Type: Neutral
Formula: C23H16ClN3O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)N1C(=O)c2c(cccc2N)C1=
O
InChI:   InChI=1/C23H16ClN3O5S/c24-16-9-8-14(21(28)27-22(29)15-5-3-6-17(25)20(15)23(27)30)12-19(16)33(31,32)26-11-10-13-4-1-2-7-18(13)26/h1-9,12H,10-11,25H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.916 g/mol  logS: -6.4664  SlogP: 3.10997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034684  Sterimol/B1: 2.37812  Sterimol/B2: 2.71015  Sterimol/B3: 5.17585
  Sterimol/B4: 7.83959  Sterimol/L: 18.8297 
 
 Surface and Volume Properties
  Accessible surface: 666.903  Positive charged surface: 341.948  Negative charged surface: 324.955  Volume: 395.25
  Hydrophobic surface: 470.059  Hydrophilic surface: 196.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.