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MMsINC code: MMs00211525

Type: Ionized
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1cc(ccc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H25N3O3S/c1-16-4-3-5-18(14-16)15-22-10-12-23(13-11-22)27(25,26)20-8-6-19(7-9-20)21-17(2)24/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1409 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -3.77205	SlogP: 1.30922	Reactive groups: 0

Topological Properties
Globularity: 0.0732614	Sterimol/B1: 3.4426	Sterimol/B2: 4.90426	Sterimol/B3: 5.11402
Sterimol/B4: 6.06908	Sterimol/L: 19.0642

Surface and Volume Properties
Accessible surface: 660.616	Positive charged surface: 419.933	Negative charged surface: 240.683	Volume: 375.625
Hydrophobic surface: 525.107	Hydrophilic surface: 135.509

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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Parent related molecule:

MMs00211524
ASINEX-ZINC00897025