MMsINC Database Search


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MMsINC code: MMs03163313

Type: Neutral
Formula: C₂₂H₂₃NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1c(cccc1C)C)c1ccccc1

InChI:

InChI=1/C22H23NO2S/c1-17-10-7-8-13-20(17)16-23(22-18(2)11-9-12-19(22)3)26(24,25)21-14-5-4-6-15-21/h4-15H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.717 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -5.68506	SlogP: 5.27376	Reactive groups: 0

Topological Properties
Globularity: 0.173715	Sterimol/B1: 2.30859	Sterimol/B2: 5.4191	Sterimol/B3: 5.71208
Sterimol/B4: 6.18556	Sterimol/L: 14.9677

Surface and Volume Properties
Accessible surface: 550.222	Positive charged surface: 312.604	Negative charged surface: 237.618	Volume: 356.125
Hydrophobic surface: 504.27	Hydrophilic surface: 45.952

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.