MMsINC Database Search


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MMsINC code: MMs02156992

Type: Tautomer
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(=O)(=O)(c1c(C)c(n(Cc2cccc(C)c2C)c1N)C)c1ccccc1

InChI:

InChI=1/C21H24N2O2S/c1-14-9-8-10-18(15(14)2)13-23-17(4)16(3)20(21(23)22)26(24,25)19-11-6-5-7-12-19/h5-12H,13,22H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.241 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -4.9084	SlogP: 4.45148	Reactive groups: 0

Topological Properties
Globularity: 0.0950741	Sterimol/B1: 2.4048	Sterimol/B2: 3.42094	Sterimol/B3: 4.98399
Sterimol/B4: 7.35926	Sterimol/L: 16.2116

Surface and Volume Properties
Accessible surface: 592.743	Positive charged surface: 319.059	Negative charged surface: 273.684	Volume: 359.5
Hydrophobic surface: 512.386	Hydrophilic surface: 80.357

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02156988
MAYBRIDGE-ZINC01047466