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ENAMINE-ZINC03366677

 MMsINC code: MMs01399039
Type: Neutral
Formula: C24H20ClN3O3S
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C24H20ClN3O3S/c25-18-9-7-17(8-10-18)23-15-21(20-3-1-2-4-22(20)28-23)24(29)27-14-13-16-5-11-19(12-6-16)32(26,30)31/h1-12,15H,13-14H2,(H,27,29)(H2,26,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.961 g/mol  logS: -7.305  SlogP: 4.17507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227853  Sterimol/B1: 2.51124  Sterimol/B2: 3.60216  Sterimol/B3: 3.67366
  Sterimol/B4: 12.5381  Sterimol/L: 20.2246 
 
 Surface and Volume Properties
  Accessible surface: 743.407  Positive charged surface: 353.032  Negative charged surface: 379.304  Volume: 411.375
  Hydrophobic surface: 560.776  Hydrophilic surface: 182.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01399040
ENAMINE-ZINC03366677