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ENAMINE-ZINC03284588

MMsINC code: MMs01349859

Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c(nnc1SCc1cc(ccc1OCC)C(=O)C)NCc1ccccc1
InChI:   InChI=1/C20H21N3O2S2/c1-3-25-18-10-9-16(14(2)24)11-17(18)13-26-20-23-22-19(27-20)21-12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.96835  SlogP: 5.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137978  Sterimol/B1: 2.39257  Sterimol/B2: 2.71847  Sterimol/B3: 4.05243
  Sterimol/B4: 10.7255  Sterimol/L: 21.111 
 
 Surface and Volume Properties
  Accessible surface: 716.802  Positive charged surface: 401.435  Negative charged surface: 315.366  Volume: 374.5
  Hydrophobic surface: 542.658  Hydrophilic surface: 174.144
 
 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: 1

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Ions/Tautomers related molecules: no related molecules available.