MMsINC Database Search


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MMsINC code: MMs00631843

Type: Neutral
Formula: C₂₀H₁₉NO₂S

SMILES:

s1ccc(CC(=O)Nc2ccc(OC)cc2)c1-c1ccc(cc1)C

InChI:

InChI=1/C20H19NO2S/c1-14-3-5-15(6-4-14)20-16(11-12-24-20)13-19(22)21-17-7-9-18(23-2)10-8-17/h3-12H,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.572 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -5.98957	SlogP: 4.91329	Reactive groups: 0

Topological Properties
Globularity: 0.115282	Sterimol/B1: 1.969	Sterimol/B2: 3.69329	Sterimol/B3: 3.88007
Sterimol/B4: 10.6565	Sterimol/L: 15.3367

Surface and Volume Properties
Accessible surface: 603.712	Positive charged surface: 366.541	Negative charged surface: 237.17	Volume: 330.625
Hydrophobic surface: 563.437	Hydrophilic surface: 40.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.