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MMsINC code: MMs01497985

Type: Tautomer
Formula: C₂₀H₂₇N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.646 kcal/mol

Physical Properties
Molecular Weight: 421.586 g/mol	logS: -5.32619	SlogP: 3.03567	Reactive groups: 0

Topological Properties
Globularity: 0.035341	Sterimol/B1: 2.43108	Sterimol/B2: 4.48063	Sterimol/B3: 5.06343
Sterimol/B4: 5.90496	Sterimol/L: 22.0545

Surface and Volume Properties
Accessible surface: 714.959	Positive charged surface: 456.286	Negative charged surface: 258.673	Volume: 392.75
Hydrophobic surface: 598.19	Hydrophilic surface: 116.769

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01497984
ENAMINE-ZINC03539140