MMsINC Database Search


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MMsINC code: MMs02987839

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S(CC(=O)NCCOc1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H18N2O2S/c22-18(20-12-13-23-16-8-2-1-3-9-16)14-24-17-10-4-6-15-7-5-11-21-19(15)17/h1-11H,12-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2971 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.01211	SlogP: 3.5221	Reactive groups: 0

Topological Properties
Globularity: 0.0235547	Sterimol/B1: 3.17821	Sterimol/B2: 3.24079	Sterimol/B3: 3.47286
Sterimol/B4: 6.04522	Sterimol/L: 20.393

Surface and Volume Properties
Accessible surface: 625.871	Positive charged surface: 380.625	Negative charged surface: 239.557	Volume: 323.875
Hydrophobic surface: 528.2	Hydrophilic surface: 97.671

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.