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MMsINC code: MMs02802546

Type: Ionized
Formula: C₂₃H₂₄NO₂S+

SMILES:

s1cccc1C=1Oc2c(cccc2)C(C=1C[NH+](C)C)c1ccc(OC)cc1

InChI:

InChI=1/C23H23NO2S/c1-24(2)15-19-22(16-10-12-17(25-3)13-11-16)18-7-4-5-8-20(18)26-23(19)21-9-6-14-27-21/h4-14,22H,15H2,1-3H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8652 kcal/mol

Physical Properties
Molecular Weight: 378.516 g/mol	logS: -5.66121	SlogP: 3.8368	Reactive groups: 0

Topological Properties
Globularity: 0.360544	Sterimol/B1: 1.969	Sterimol/B2: 2.75709	Sterimol/B3: 7.45374
Sterimol/B4: 10.8471	Sterimol/L: 15.7223

Surface and Volume Properties
Accessible surface: 641.189	Positive charged surface: 432.438	Negative charged surface: 208.751	Volume: 381.25
Hydrophobic surface: 586.499	Hydrophilic surface: 54.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02802545
PUBCHEM-ZINC01412479