MMsINC Database Search


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MMsINC code: MMs00424394

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)C(C)(C)C)cc(C)c1O)cccc2

InChI:

InChI=1/C19H20N2O2S/c1-11-9-12(20-18(23)19(2,3)4)10-13(16(11)22)17-21-14-7-5-6-8-15(14)24-17/h5-10,22H,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2253 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.36893	SlogP: 4.96192	Reactive groups: 0

Topological Properties
Globularity: 0.0370989	Sterimol/B1: 1.969	Sterimol/B2: 3.15495	Sterimol/B3: 3.53428
Sterimol/B4: 10.2741	Sterimol/L: 16.4706

Surface and Volume Properties
Accessible surface: 599.893	Positive charged surface: 362.691	Negative charged surface: 237.202	Volume: 325.875
Hydrophobic surface: 470.571	Hydrophilic surface: 129.322

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