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MMsINC code: MMs00608770

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S=C(Nc1cc(ccc1O)C(CC)C)NC(=O)c1ccccc1C

InChI:

InChI=1/C19H22N2O2S/c1-4-12(2)14-9-10-17(22)16(11-14)20-19(24)21-18(23)15-8-6-5-7-13(15)3/h5-12,22H,4H2,1-3H3,(H2,20,21,23,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.945 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -6.94991	SlogP: 4.34092	Reactive groups: 0

Topological Properties
Globularity: 0.0377674	Sterimol/B1: 2.17375	Sterimol/B2: 2.83027	Sterimol/B3: 4.21371
Sterimol/B4: 8.28852	Sterimol/L: 17.5119

Surface and Volume Properties
Accessible surface: 603.178	Positive charged surface: 371.458	Negative charged surface: 231.72	Volume: 335.875
Hydrophobic surface: 427.461	Hydrophilic surface: 175.717

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.