MMsINC Database Search


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MMsINC code: MMs02935899

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1CNc1cc(C)c(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2S/c1-16-8-12-21(13-9-16)27(25,26)24-22-7-5-4-6-19(22)15-23-20-11-10-17(2)18(3)14-20/h4-14,23-24H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8825 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -6.03284	SlogP: 5.29116	Reactive groups: 0

Topological Properties
Globularity: 0.146256	Sterimol/B1: 2.34128	Sterimol/B2: 3.15322	Sterimol/B3: 6.60753
Sterimol/B4: 9.49181	Sterimol/L: 14.9039

Surface and Volume Properties
Accessible surface: 626.606	Positive charged surface: 354.833	Negative charged surface: 271.773	Volume: 370.5
Hydrophobic surface: 542.639	Hydrophilic surface: 83.967

Pharmacophoric Properties
Hydrogen bond donors: 2	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.