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ENAMINE-ZINC06111781

 MMsINC code: MMs01656840
Type: Neutral
Formula: C22H17N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(cc3)C(=O)C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C22H17N3O3S/c1-14(26)15-7-9-17(10-8-15)24-20(27)12-25-13-23-21-18(22(25)28)11-19(29-21)16-5-3-2-4-6-16/h2-11,13H,12H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.462 g/mol  logS: -6.65063  SlogP: 4.372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035204  Sterimol/B1: 3.25674  Sterimol/B2: 3.38359  Sterimol/B3: 4.15072
  Sterimol/B4: 7.02797  Sterimol/L: 20.8868 
 
 Surface and Volume Properties
  Accessible surface: 664.135  Positive charged surface: 350.067  Negative charged surface: 314.068  Volume: 365
  Hydrophobic surface: 512.114  Hydrophilic surface: 152.021
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.