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MMsINC code: MMs01032038

Type: Neutral
Formula: C₂₂H₂₃NO₃S

SMILES:

s1c-2c(cc1C(=O)N(Cc1occc1)CCC(C)C)COc1c-2cccc1

InChI:

InChI=1/C22H23NO3S/c1-15(2)9-10-23(13-17-6-5-11-25-17)22(24)20-12-16-14-26-19-8-4-3-7-18(19)21(16)27-20/h3-8,11-12,15H,9-10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.419 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -6.87854	SlogP: 6.1218	Reactive groups: 0

Topological Properties
Globularity: 0.0874111	Sterimol/B1: 2.59713	Sterimol/B2: 3.59092	Sterimol/B3: 4.0725
Sterimol/B4: 9.23434	Sterimol/L: 16.5798

Surface and Volume Properties
Accessible surface: 623.143	Positive charged surface: 367.299	Negative charged surface: 255.844	Volume: 366.25
Hydrophobic surface: 520.451	Hydrophilic surface: 102.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.