MMsINC Database Search


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MMsINC code: MMs02012457

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)C(C)(C)C)ccc1O)cccc2

InChI:

InChI=1/C18H18N2O2S/c1-18(2,3)17(22)19-11-8-9-14(21)12(10-11)16-20-13-6-4-5-7-15(13)23-16/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)=83.8283 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -5.20846	SlogP: 4.6535	Reactive groups: 0

Topological Properties
Globularity: 0.0309061	Sterimol/B1: 2.55444	Sterimol/B2: 2.63506	Sterimol/B3: 4.1716
Sterimol/B4: 8.31613	Sterimol/L: 17.0203

Surface and Volume Properties
Accessible surface: 577.866	Positive charged surface: 340.089	Negative charged surface: 237.777	Volume: 311.25
Hydrophobic surface: 440.982	Hydrophilic surface: 136.884

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.