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MMsINC code: MMs03210696

Type: Neutral
Formula: C₁₉H₂₂N₂OS

SMILES:

S1c2c(N(c3c1cccc3)CC(NC)C)cc(cc2)C(=O)CC

InChI:

InChI=1/C19H22N2OS/c1-4-17(22)14-9-10-19-16(11-14)21(12-13(2)20-3)15-7-5-6-8-18(15)23-19/h5-11,13,20H,4,12H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.784 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -4.34839	SlogP: 4.4899	Reactive groups: 0

Topological Properties
Globularity: 0.157642	Sterimol/B1: 2.86019	Sterimol/B2: 5.19772	Sterimol/B3: 5.48118
Sterimol/B4: 5.5973	Sterimol/L: 15.787

Surface and Volume Properties
Accessible surface: 570.108	Positive charged surface: 363.94	Negative charged surface: 206.168	Volume: 324.625
Hydrophobic surface: 451.316	Hydrophilic surface: 118.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03210697
PUBCHEM-ZINC05138701