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IBS-ZINC02374817

 MMsINC code: MMs01846843
Type: Ionized
Formula: C24H28N3O2S+
SMILES:   S1\C(=C/c2ccc(OCCC)cc2)\C(=O)N=C1N1CC[NH+](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/p+1/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -5.44904  SlogP: 3.1128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367345  Sterimol/B1: 3.16636  Sterimol/B2: 3.3105  Sterimol/B3: 4.5004
  Sterimol/B4: 9.88769  Sterimol/L: 21.3528 
 
 Surface and Volume Properties
  Accessible surface: 762.801  Positive charged surface: 517.632  Negative charged surface: 245.169  Volume: 422.125
  Hydrophobic surface: 606.145  Hydrophilic surface: 156.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01846842
IBS-ZINC02374817