MMsINC Database Search


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MMsINC code: MMs00586206

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1cc(nc1Nc1cc(ccc1)C(=O)C)-c1ccc(OC)cc1

InChI:

InChI=1/C18H16N2O2S/c1-12(21)14-4-3-5-15(10-14)19-18-20-17(11-23-18)13-6-8-16(22-2)9-7-13/h3-11H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7918 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.2344	SlogP: 4.7649	Reactive groups: 0

Topological Properties
Globularity: 0.0145659	Sterimol/B1: 2.354	Sterimol/B2: 2.52793	Sterimol/B3: 3.3725
Sterimol/B4: 6.84899	Sterimol/L: 19.0232

Surface and Volume Properties
Accessible surface: 580.671	Positive charged surface: 341.537	Negative charged surface: 239.134	Volume: 306.75
Hydrophobic surface: 490.418	Hydrophilic surface: 90.253

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.