MMsINC Database Search


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MMsINC code: MMs01762659

Type: Neutral
Formula: C₂₂H₂₃NO₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H23NO2S/c24-26(25,22-11-10-20-8-4-5-9-21(20)17-22)23-14-12-19(13-15-23)16-18-6-2-1-3-7-18/h1-11,17,19H,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2203 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -5.94785	SlogP: 4.48317	Reactive groups: 0

Topological Properties
Globularity: 0.148459	Sterimol/B1: 2.90743	Sterimol/B2: 4.25819	Sterimol/B3: 4.51514
Sterimol/B4: 7.14828	Sterimol/L: 16.3225

Surface and Volume Properties
Accessible surface: 610.423	Positive charged surface: 346.372	Negative charged surface: 254.238	Volume: 355.625
Hydrophobic surface: 552.697	Hydrophilic surface: 57.726

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.