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ENAMINE-ZINC03460560

 MMsINC code: MMs01456968
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S(CC(=O)NCC)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(CC)C
InChI:   InChI=1/C22H25N3O2S/c1-4-15(3)16-10-12-17(13-11-16)25-21(27)18-8-6-7-9-19(18)24-22(25)28-14-20(26)23-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -7.47652  SlogP: 4.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039108  Sterimol/B1: 3.33244  Sterimol/B2: 4.02949  Sterimol/B3: 5.98331
  Sterimol/B4: 9.6282  Sterimol/L: 17.7678 
 
 Surface and Volume Properties
  Accessible surface: 705.842  Positive charged surface: 462.37  Negative charged surface: 243.472  Volume: 385
  Hydrophobic surface: 535.117  Hydrophilic surface: 170.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.