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MMsINC code: MMs01077510

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1NC(C)(C)C)c1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-22(2,3)23-20-17-13-7-9-15-10-8-14-18(19(15)17)21(20)24-27(25,26)16-11-5-4-6-12-16/h4-14,20-21,23-24H,1-3H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5871 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.73961	SlogP: 4.4932	Reactive groups: 0

Topological Properties
Globularity: 0.132285	Sterimol/B1: 3.59149	Sterimol/B2: 4.04585	Sterimol/B3: 4.95027
Sterimol/B4: 6.93015	Sterimol/L: 14.695

Surface and Volume Properties
Accessible surface: 577.231	Positive charged surface: 313.686	Negative charged surface: 252.301	Volume: 365.125
Hydrophobic surface: 459.48	Hydrophilic surface: 117.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01077511
CHEMSTAR-ZINC01170901