MMsINC Database Search


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MMsINC code: MMs02718367

Type: Neutral
Formula: C₂₂H₂₁NO₂S

SMILES:

S(=O)(=O)(N(CC)c1cc2Cc3c(-c2cc1)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C22H21NO2S/c1-3-23(26(24,25)20-11-8-16(2)9-12-20)19-10-13-22-18(15-19)14-17-6-4-5-7-21(17)22/h4-13,15H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9687 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -6.82069	SlogP: 4.78139	Reactive groups: 0

Topological Properties
Globularity: 0.0531891	Sterimol/B1: 2.18542	Sterimol/B2: 2.78841	Sterimol/B3: 6.16945
Sterimol/B4: 7.01602	Sterimol/L: 17.6259

Surface and Volume Properties
Accessible surface: 601.011	Positive charged surface: 333.845	Negative charged surface: 255.954	Volume: 351.125
Hydrophobic surface: 525.773	Hydrophilic surface: 75.238

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.