MMsINC Database Search


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MMsINC code: MMs01653346

Type: Neutral
Formula: C₂₀H₁₉NO₂S

SMILES:

s1cccc1CNC(=O)c1ccccc1OCc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5904 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -5.39778	SlogP: 5.09832	Reactive groups: 0

Topological Properties
Globularity: 0.0204985	Sterimol/B1: 3.28685	Sterimol/B2: 3.92204	Sterimol/B3: 5.79597
Sterimol/B4: 6.1123	Sterimol/L: 17.9173

Surface and Volume Properties
Accessible surface: 613.67	Positive charged surface: 325.046	Negative charged surface: 288.625	Volume: 331.125
Hydrophobic surface: 574.355	Hydrophilic surface: 39.315

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.