MMsINC Database Search


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MMsINC code: MMs02760858

Type: Neutral
Formula: C₂₂H₂₃NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1cc(ccc1C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.402 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -5.99851	SlogP: 5.27376	Reactive groups: 0

Topological Properties
Globularity: 0.153813	Sterimol/B1: 2.37359	Sterimol/B2: 2.70484	Sterimol/B3: 5.16257
Sterimol/B4: 9.15701	Sterimol/L: 14.7494

Surface and Volume Properties
Accessible surface: 578.026	Positive charged surface: 328.108	Negative charged surface: 249.919	Volume: 358
Hydrophobic surface: 536.992	Hydrophilic surface: 41.034

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.