MMsINC Database Search


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MMsINC code: MMs00073545

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

s1cccc1C(NC(=O)CC(C)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C19H20N2O2S/c1-12(2)11-16(22)21-18(15-6-4-10-24-15)14-8-7-13-5-3-9-20-17(13)19(14)23/h3-10,12,18,23H,11H2,1-2H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9097 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.57174	SlogP: 4.3491	Reactive groups: 0

Topological Properties
Globularity: 0.115884	Sterimol/B1: 2.21635	Sterimol/B2: 2.767	Sterimol/B3: 5.69727
Sterimol/B4: 8.01955	Sterimol/L: 16.7127

Surface and Volume Properties
Accessible surface: 594.316	Positive charged surface: 356.372	Negative charged surface: 232.351	Volume: 326.375
Hydrophobic surface: 484.429	Hydrophilic surface: 109.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.