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ENAMINE-ZINC03539243

MMsINC code: MMs01498154

Type: Neutral
Formula: C₂₂H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccc(cc1C)C)\C=C\c1ccccc1

InChI:

InChI=1/C22H27N3O3S/c1-18-8-9-21(19(2)16-18)23-22(26)17-24-11-13-25(14-12-24)29(27,28)15-10-20-6-4-3-5-7-20/h3-10,15-16H,11-14,17H2,1-2H3,(H,23,26)/p+1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6417 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -4.16821	SlogP: 1.44314	Reactive groups: 0

Topological Properties
Globularity: 0.164621	Sterimol/B1: 3.31648	Sterimol/B2: 4.48769	Sterimol/B3: 5.38742
Sterimol/B4: 5.59538	Sterimol/L: 14.9897

Surface and Volume Properties
Accessible surface: 606.213	Positive charged surface: 400.26	Negative charged surface: 205.953	Volume: 404.625
Hydrophobic surface: 492.642	Hydrophilic surface: 113.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01498155
ENAMINE-ZINC03539243