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MMsINC code: MMs01392643

Type: Neutral
Formula: C₁₉H₂₄N₃O₃S+

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C19H23N3O3S/c1-20-12-14-22(15-13-20)19(23)16-8-10-18(11-9-16)26(24,25)21(2)17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1639 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -3.18478	SlogP: 0.4822	Reactive groups: 0

Topological Properties
Globularity: 0.0824423	Sterimol/B1: 3.05634	Sterimol/B2: 4.80119	Sterimol/B3: 5.05001
Sterimol/B4: 5.40726	Sterimol/L: 17.2872

Surface and Volume Properties
Accessible surface: 625.101	Positive charged surface: 442.479	Negative charged surface: 182.621	Volume: 358.625
Hydrophobic surface: 489.241	Hydrophilic surface: 135.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01392644
ENAMINE-ZINC03355896