MMsINC Database Search


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MMsINC code: MMs01307812

Type: Neutral
Formula: C₂₀H₁₉NO₂S

SMILES:

s1cccc1CC(NC(=O)c1cc(Oc2ccccc2)ccc1)C

InChI:

InChI=1/C20H19NO2S/c1-15(13-19-11-6-12-24-19)21-20(22)16-7-5-10-18(14-16)23-17-8-3-2-4-9-17/h2-12,14-15H,13H2,1H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5114 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -5.27697	SlogP: 4.90137	Reactive groups: 0

Topological Properties
Globularity: 0.0832831	Sterimol/B1: 2.21761	Sterimol/B2: 3.82874	Sterimol/B3: 4.55902
Sterimol/B4: 7.85968	Sterimol/L: 16.6059

Surface and Volume Properties
Accessible surface: 609.513	Positive charged surface: 324.572	Negative charged surface: 284.941	Volume: 329.875
Hydrophobic surface: 558.676	Hydrophilic surface: 50.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.