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MMsINC code: MMs00432438

Type: Neutral
Formula: C₂₂H₂₁NO₂S

SMILES:

s1c2c3c(cccc3)c(OCC(O)CNCc3ccccc3)cc2cc1

InChI:

InChI=1/C22H21NO2S/c24-18(14-23-13-16-6-2-1-3-7-16)15-25-21-12-17-10-11-26-22(17)20-9-5-4-8-19(20)21/h1-12,18,23-24H,13-15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5961 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -6.14587	SlogP: 4.8504	Reactive groups: 0

Topological Properties
Globularity: 0.0312273	Sterimol/B1: 3.60825	Sterimol/B2: 3.70963	Sterimol/B3: 5.02008
Sterimol/B4: 6.5063	Sterimol/L: 19.7378

Surface and Volume Properties
Accessible surface: 665.136	Positive charged surface: 368.441	Negative charged surface: 277.936	Volume: 356.125
Hydrophobic surface: 601.668	Hydrophilic surface: 63.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00432439
ASINEX-ZINC05002970