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MMsINC code: MMs00983339

Type: Ionized
Formula: C₂₃H₂₃N₂O₂S+

SMILES:

s1c-2c(cc1C(=O)N1CC[NH+](CC1)Cc1ccccc1)COc1c-2cccc1

InChI:

InChI=1/C23H22N2O2S/c26-23(25-12-10-24(11-13-25)15-17-6-2-1-3-7-17)21-14-18-16-27-20-9-5-4-8-19(20)22(18)28-21/h1-9,14H,10-13,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.675 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -5.58989	SlogP: 3.3812	Reactive groups: 0

Topological Properties
Globularity: 0.04132	Sterimol/B1: 3.51628	Sterimol/B2: 4.09602	Sterimol/B3: 4.20764
Sterimol/B4: 5.52609	Sterimol/L: 20.5885

Surface and Volume Properties
Accessible surface: 674.207	Positive charged surface: 429.252	Negative charged surface: 244.956	Volume: 381.125
Hydrophobic surface: 596.405	Hydrophilic surface: 77.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00983338
CHEMDIV-ZINC05050400