MMsINC Database Search


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MMsINC code: MMs03136928

Type: Neutral
Formula: C₂₂H₂₂OS

SMILES:

S(=O)(=C(C(C)c1ccccc1)c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C22H24OS/c1-18(19-12-6-3-7-13-19)22(20-14-8-4-9-15-20)24(2,23)21-16-10-5-11-17-21/h3-18,22-23H,1-2H3/t18-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=304.99 kcal/mol

Physical Properties
Molecular Weight: 334.483 g/mol	logS: -5.32525	SlogP: 5.34369	Reactive groups: 0

Topological Properties
Globularity: 0.239366	Sterimol/B1: 2.17938	Sterimol/B2: 4.36981	Sterimol/B3: 6.35394
Sterimol/B4: 6.74135	Sterimol/L: 14.055

Surface and Volume Properties
Accessible surface: 541.79	Positive charged surface: 336.664	Negative charged surface: 205.126	Volume: 341.625
Hydrophobic surface: 477.839	Hydrophilic surface: 63.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.