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MMsINC code: MMs01709759

Type: Neutral
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1cc(ccc1)C)Cc1ccccc1

InChI:

InChI=1/C20H25N3O3S/c1-17-6-5-9-19(14-17)21-20(24)15-22-10-12-23(13-11-22)27(25,26)16-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4551 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -3.73517	SlogP: 0.93042	Reactive groups: 0

Topological Properties
Globularity: 0.0367622	Sterimol/B1: 2.42467	Sterimol/B2: 4.30819	Sterimol/B3: 4.63505
Sterimol/B4: 5.21056	Sterimol/L: 22.6322

Surface and Volume Properties
Accessible surface: 683.735	Positive charged surface: 442.844	Negative charged surface: 240.891	Volume: 379
Hydrophobic surface: 575.397	Hydrophilic surface: 108.338

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

MMs01709760
ENAMINE-ZINC06881445