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MMsINC code: MMs00437886

Type: Ionized
Formula: C₂₁H₂₄NO₂S+

SMILES:

s1cccc1C[NH2+]Cc1cc(OCC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C21H23NO2S/c1-2-23-21-13-18(14-22-15-19-9-6-12-25-19)10-11-20(21)24-16-17-7-4-3-5-8-17/h3-13,22H,2,14-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3547 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -4.87143	SlogP: 4.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0859974	Sterimol/B1: 2.48769	Sterimol/B2: 3.91528	Sterimol/B3: 4.96581
Sterimol/B4: 8.59705	Sterimol/L: 19.2075

Surface and Volume Properties
Accessible surface: 679.523	Positive charged surface: 424.123	Negative charged surface: 255.4	Volume: 362.875
Hydrophobic surface: 621.581	Hydrophilic surface: 57.942

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:

MMs00437885
ASINEX-ZINC05019728