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ENAMINE-ZINC05034547

 MMsINC code: MMs01577926
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2c(nc1SCC(=O)NCC(=O)Nc1c(cc(cc1C)C)C)cccc2
InChI:   InChI=1/C20H21N3O2S2/c1-12-8-13(2)19(14(3)9-12)23-17(24)10-21-18(25)11-26-20-22-15-6-4-5-7-16(15)27-20/h4-9H,10-11H2,1-3H3,(H,21,25)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.65699  SlogP: 4.06856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301319  Sterimol/B1: 2.52659  Sterimol/B2: 3.09213  Sterimol/B3: 4.89171
  Sterimol/B4: 6.69815  Sterimol/L: 22.483 
 
 Surface and Volume Properties
  Accessible surface: 682.396  Positive charged surface: 389.758  Negative charged surface: 292.638  Volume: 368
  Hydrophobic surface: 531.284  Hydrophilic surface: 151.112
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.