MMsINC Database Search


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MMsINC code: MMs01076750

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

s1c2CC(CCc2c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)C)C

InChI:

InChI=1/C19H22N2O3S/c1-11-4-9-15-16(10-11)25-19(20-12(2)22)17(15)18(23)21-13-5-7-14(24-3)8-6-13/h5-8,11H,4,9-10H2,1-3H3,(H,20,22)(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.176 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -5.18374	SlogP: 4.09214	Reactive groups: 0

Topological Properties
Globularity: 0.0490656	Sterimol/B1: 2.53902	Sterimol/B2: 2.83861	Sterimol/B3: 3.96644
Sterimol/B4: 10.3979	Sterimol/L: 17.5385

Surface and Volume Properties
Accessible surface: 622.005	Positive charged surface: 417.41	Negative charged surface: 204.595	Volume: 339.875
Hydrophobic surface: 513.193	Hydrophilic surface: 108.812

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.