MMsINC Database Search


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MMsINC code: MMs00612479

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C19H20N2O2S/c1-3-21-12-18(16-6-4-5-7-17(16)21)24-13-19(22)20-14-8-10-15(23-2)11-9-14/h4-12H,3,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5829 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.96421	SlogP: 4.667	Reactive groups: 0

Topological Properties
Globularity: 0.0155949	Sterimol/B1: 2.37558	Sterimol/B2: 2.42426	Sterimol/B3: 3.51807
Sterimol/B4: 8.29445	Sterimol/L: 20.2321

Surface and Volume Properties
Accessible surface: 619.791	Positive charged surface: 392.541	Negative charged surface: 221.192	Volume: 332.75
Hydrophobic surface: 504.083	Hydrophilic surface: 115.708

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.