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MMsINC code: MMs00983521

Type: Ionized
Formula: C₂₁H₂₃N₂O₃S+

SMILES:

s1c-2c(cc1C(=O)N(Cc1occc1)CC[NH+](C)C)COc1c-2cccc1

InChI:

InChI=1/C21H22N2O3S/c1-22(2)9-10-23(13-16-6-5-11-25-16)21(24)19-12-15-14-26-18-8-4-3-7-17(18)20(15)27-19/h3-8,11-12H,9-10,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6913 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -5.19262	SlogP: 3.2202	Reactive groups: 0

Topological Properties
Globularity: 0.115607	Sterimol/B1: 2.07838	Sterimol/B2: 3.75057	Sterimol/B3: 4.28638
Sterimol/B4: 9.28964	Sterimol/L: 17.1884

Surface and Volume Properties
Accessible surface: 634.341	Positive charged surface: 410.46	Negative charged surface: 223.881	Volume: 369.375
Hydrophobic surface: 521.016	Hydrophilic surface: 113.325

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:

MMs00983520
CHEMDIV-ZINC05051321