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ENAMINE-ZINC03255979

 MMsINC code: MMs01333483
Type: Neutral
Formula: C24H22ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H22ClN3O3S/c1-28(18-7-3-2-4-8-18)32(30,31)19-11-12-22(25)21(15-19)24(29)26-14-13-17-16-27-23-10-6-5-9-20(17)23/h2-12,15-16,27H,13-14H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.977 g/mol  logS: -6.12199  SlogP: 4.61887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477085  Sterimol/B1: 2.35661  Sterimol/B2: 4.0432  Sterimol/B3: 4.1132
  Sterimol/B4: 8.64395  Sterimol/L: 21.4475 
 
 Surface and Volume Properties
  Accessible surface: 736.263  Positive charged surface: 389.289  Negative charged surface: 342.623  Volume: 421.25
  Hydrophobic surface: 600.466  Hydrophilic surface: 135.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.