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ENAMINE-ZINC03539217

MMsINC code: MMs01498128

Type: Neutral
Formula: C₂₂H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1cccc(C)c1C)\C=C\c1ccccc1

InChI:

InChI=1/C22H27N3O3S/c1-18-7-6-10-21(19(18)2)23-22(26)17-24-12-14-25(15-13-24)29(27,28)16-11-20-8-4-3-5-9-20/h3-11,16H,12-15,17H2,1-2H3,(H,23,26)/p+1/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0441 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: 0.0728179	Sterimol/B1: 3.64443	Sterimol/B2: 4.0738	Sterimol/B3: 5.12585
Sterimol/B4: 7.65794	Sterimol/L: 17.0918

Surface and Volume Properties
Accessible surface: 705.945	Positive charged surface: 435.09	Negative charged surface: 270.855	Volume: 406.25
Hydrophobic surface: 593.035	Hydrophilic surface: 112.91

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

MMs01498129
ENAMINE-ZINC03539217