MMsINC Database Search


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MMsINC code: MMs00424389

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

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

InChI:

InChI=1/C18H18N2O2S/c1-10(2)17(22)19-12-8-11(3)16(21)13(9-12)18-20-14-6-4-5-7-15(14)23-18/h4-10,21H,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2967 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -5.16716	SlogP: 4.57182	Reactive groups: 0

Topological Properties
Globularity: 0.0344394	Sterimol/B1: 1.969	Sterimol/B2: 3.3074	Sterimol/B3: 3.36824
Sterimol/B4: 10.1448	Sterimol/L: 15.8065

Surface and Volume Properties
Accessible surface: 581.815	Positive charged surface: 356.014	Negative charged surface: 225.8	Volume: 310
Hydrophobic surface: 457.573	Hydrophilic surface: 124.242

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.