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ENAMINE-ZINC03539140

MMsINC code: MMs01497984

Type: Neutral
Formula: C₂₀H₂₈N₃O₃S₂+

SMILES:

s1cccc1S(=O)(=O)N1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C20H27N3O3S2/c1-2-3-5-17-7-9-18(10-8-17)21-19(24)16-22-11-13-23(14-12-22)28(25,26)20-6-4-15-27-20/h4,6-10,15H,2-3,5,11-14,16H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4359 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.594 g/mol	logS: -5.3018	SlogP: 1.61857	Reactive groups: 0

Topological Properties
Globularity: 0.0406972	Sterimol/B1: 3.23993	Sterimol/B2: 4.73367	Sterimol/B3: 5.29871
Sterimol/B4: 5.3657	Sterimol/L: 23.0505

Surface and Volume Properties
Accessible surface: 732.761	Positive charged surface: 463.687	Negative charged surface: 269.073	Volume: 401.625
Hydrophobic surface: 595.47	Hydrophilic surface: 137.291

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

MMs01497985
ENAMINE-ZINC03539140