MMsINC Database Search


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MMsINC code: MMs02010322

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C19H20N2O2S/c1-3-21-12-18(16-9-4-5-10-17(16)21)24-13-19(22)20-14-7-6-8-15(11-14)23-2/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)=81.6717 kcal/mol

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

Topological Properties
Globularity: 0.017184	Sterimol/B1: 2.34919	Sterimol/B2: 2.43349	Sterimol/B3: 3.4802
Sterimol/B4: 8.27481	Sterimol/L: 19.639

Surface and Volume Properties
Accessible surface: 627.019	Positive charged surface: 397.355	Negative charged surface: 224.293	Volume: 329.625
Hydrophobic surface: 508.877	Hydrophilic surface: 118.142

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.