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ENAMINE-ZINC03349445

 MMsINC code: MMs01388628
Type: Neutral
Formula: C20H20ClN3O3S3
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc2sc(SC)nc2cc1
InChI:   InChI=1/C20H20ClN3O3S3/c1-28-20-23-17-8-5-13(11-18(17)29-20)22-19(25)15-12-14(6-7-16(15)21)30(26,27)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=70.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.049 g/mol  logS: -7.06512  SlogP: 5.0985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246486  Sterimol/B1: 3.08882  Sterimol/B2: 3.54768  Sterimol/B3: 4.51303
  Sterimol/B4: 8.14711  Sterimol/L: 20.9908 
 
 Surface and Volume Properties
  Accessible surface: 712.148  Positive charged surface: 367.304  Negative charged surface: 344.844  Volume: 401.875
  Hydrophobic surface: 567.311  Hydrophilic surface: 144.837
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.