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ENAMINE-ZINC06111724

 MMsINC code: MMs01656816
Type: Neutral
Formula: C22H23N3O3S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)c1ccc(cc1)CCCNC(=O)C)C2=O
InChI:   InChI=1/C22H23N3O3S/c1-14(26)23-11-3-4-15-7-9-16(10-8-15)18(27)12-25-13-24-21-20(22(25)28)17-5-2-6-19(17)29-21/h7-10,13H,2-6,11-12H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -5.03632  SlogP: 3.30391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267087  Sterimol/B1: 2.32739  Sterimol/B2: 3.03405  Sterimol/B3: 4.26416
  Sterimol/B4: 8.017  Sterimol/L: 22.0201 
 
 Surface and Volume Properties
  Accessible surface: 710.768  Positive charged surface: 454.515  Negative charged surface: 256.253  Volume: 384.25
  Hydrophobic surface: 559.369  Hydrophilic surface: 151.399
 
 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.