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CHEMBRIDGE-ZINC02316164

 MMsINC code: MMs00707026
Type: Neutral
Formula: C24H25N3O2S
SMILES:   S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N=C1N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C24H25N3O2S/c1-2-16-29-21-10-8-19(9-11-21)17-22-23(28)25-24(30-22)27-14-12-26(13-15-27)18-20-6-4-3-5-7-20/h2-11,17H,1,12-16,18H2/b22-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.44068  SlogP: 4.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196104  Sterimol/B1: 3.03617  Sterimol/B2: 3.99919  Sterimol/B3: 4.00681
  Sterimol/B4: 4.83474  Sterimol/L: 24.9361 
 
 Surface and Volume Properties
  Accessible surface: 736.611  Positive charged surface: 462.349  Negative charged surface: 274.262  Volume: 411.125
  Hydrophobic surface: 563.049  Hydrophilic surface: 173.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00707027
CHEMBRIDGE-ZINC02316164