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MMsINC code: MMs03935456

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S\1\C(=C\c2ccccc2O)\C(=O)N(/C/1=N/CC=C)C1CCCCC1

InChI:

InChI=1/C19H22N2O2S/c1-2-12-20-19-21(15-9-4-3-5-10-15)18(23)17(24-19)13-14-8-6-7-11-16(14)22/h2,6-8,11,13,15,22H,1,3-5,9-10,12H2/b17-13-,20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6735 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.68486	SlogP: 4.1832	Reactive groups: 0

Topological Properties
Globularity: 0.066869	Sterimol/B1: 2.15262	Sterimol/B2: 3.648	Sterimol/B3: 3.81225
Sterimol/B4: 10.6699	Sterimol/L: 16.0252

Surface and Volume Properties
Accessible surface: 607.628	Positive charged surface: 391.297	Negative charged surface: 216.331	Volume: 332.75
Hydrophobic surface: 453.958	Hydrophilic surface: 153.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.