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IBS-ZINC02374817

 MMsINC code: MMs01846842
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S1\C(=C/c2ccc(OCCC)cc2)\C(=O)N=C1N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C24H27N3O2S/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/h3-11,17H,2,12-16,18H2,1H3/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.47343  SlogP: 4.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232666  Sterimol/B1: 3.10368  Sterimol/B2: 3.57335  Sterimol/B3: 3.86103
  Sterimol/B4: 9.48777  Sterimol/L: 21.2495 
 
 Surface and Volume Properties
  Accessible surface: 747.445  Positive charged surface: 494.254  Negative charged surface: 253.192  Volume: 411.5
  Hydrophobic surface: 608.8  Hydrophilic surface: 138.645
 
 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


MMs01846843
IBS-ZINC02374817