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MMsINC code: MMs02240025

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1C2CC(N(C2)Cc2ccccc2)C1)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2S/c1-15-7-9-19(10-8-15)24(22,23)21-14-17-11-18(21)13-20(17)12-16-5-3-2-4-6-16/h2-10,17-18H,11-14H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5798 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -3.9376	SlogP: 2.90882	Reactive groups: 0

Topological Properties
Globularity: 0.195244	Sterimol/B1: 3.58114	Sterimol/B2: 3.73946	Sterimol/B3: 3.84044
Sterimol/B4: 8.41627	Sterimol/L: 13.2005

Surface and Volume Properties
Accessible surface: 560.554	Positive charged surface: 345.735	Negative charged surface: 214.819	Volume: 328.5
Hydrophobic surface: 495.038	Hydrophilic surface: 65.516

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02240026
NCID-ZINC01583122