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MMsINC code: MMs00983367

Type: Ionized
Formula: C₂₁H₂₇N₂O₂S+

SMILES:

s1c-2c(cc1C(=O)NCCC[NH+]1CCC(CC1)C)COc1c-2cccc1

InChI:

InChI=1/C21H26N2O2S/c1-15-7-11-23(12-8-15)10-4-9-22-21(24)19-13-16-14-25-18-6-3-2-5-17(18)20(16)26-19/h2-3,5-6,13,15H,4,7-12,14H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1037 kcal/mol

Physical Properties
Molecular Weight: 371.525 g/mol	logS: -5.25028	SlogP: 3.0086	Reactive groups: 0

Topological Properties
Globularity: 0.0186864	Sterimol/B1: 3.22823	Sterimol/B2: 3.39374	Sterimol/B3: 3.70987
Sterimol/B4: 7.497	Sterimol/L: 20.8107

Surface and Volume Properties
Accessible surface: 667.924	Positive charged surface: 472.118	Negative charged surface: 195.806	Volume: 371.125
Hydrophobic surface: 556.86	Hydrophilic surface: 111.064

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00983366
CHEMDIV-ZINC05050531