MMsINC Database Search


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MMsINC code: MMs00619240

Type: Neutral
Formula: C₁₉H₂₂N₂OS

SMILES:

S=C(Nc1ccc(cc1)C(CC)C)NC(=O)c1ccccc1C

InChI:

InChI=1/C19H22N2OS/c1-4-13(2)15-9-11-16(12-10-15)20-19(23)21-18(22)17-8-6-5-7-14(17)3/h5-13H,4H2,1-3H3,(H2,20,21,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.338 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -7.31186	SlogP: 4.63532	Reactive groups: 0

Topological Properties
Globularity: 0.0239811	Sterimol/B1: 2.34426	Sterimol/B2: 4.24832	Sterimol/B3: 4.3532
Sterimol/B4: 4.41797	Sterimol/L: 19.6704

Surface and Volume Properties
Accessible surface: 600.826	Positive charged surface: 361.135	Negative charged surface: 239.691	Volume: 329
Hydrophobic surface: 462.982	Hydrophilic surface: 137.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.