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ENAMINE-ZINC06496923

 MMsINC code: MMs01663947
Type: Neutral
Formula: C21H19N3O2S2
SMILES:   s1c2c(nc1\C=C\1/SCC(=O)N/1CC(=O)Nc1ccc(cc1)CC)cccc2
InChI:   InChI=1/C21H19N3O2S2/c1-2-14-7-9-15(10-8-14)22-18(25)12-24-20(26)13-27-21(24)11-19-23-16-5-3-4-6-17(16)28-19/h3-11H,2,12-13H2,1H3,(H,22,25)/b21-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -6.69557  SlogP: 4.37117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611023  Sterimol/B1: 2.76745  Sterimol/B2: 3.68577  Sterimol/B3: 3.78448
  Sterimol/B4: 9.72007  Sterimol/L: 18.1082 
 
 Surface and Volume Properties
  Accessible surface: 683.101  Positive charged surface: 395.767  Negative charged surface: 287.333  Volume: 371
  Hydrophobic surface: 514.662  Hydrophilic surface: 168.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.