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ENAMINE-ZINC03256336

 MMsINC code: MMs01333693
Type: Neutral
Formula: C24H22ClN3O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1cc(ccc1)-c1sc2c(n1)cccc2
InChI:   InChI=1/C24H22ClN3O3S2/c1-3-28(4-2)33(30,31)22-15-16(12-13-19(22)25)23(29)26-18-9-7-8-17(14-18)24-27-20-10-5-6-11-21(20)32-24/h5-15H,3-4H2,1-2H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.043 g/mol  logS: -8.02791  SlogP: 5.8995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252187  Sterimol/B1: 2.22582  Sterimol/B2: 5.71761  Sterimol/B3: 6.13274
  Sterimol/B4: 6.46965  Sterimol/L: 19.7438 
 
 Surface and Volume Properties
  Accessible surface: 747.39  Positive charged surface: 389.812  Negative charged surface: 357.578  Volume: 437.375
  Hydrophobic surface: 595.265  Hydrophilic surface: 152.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.