MMsINC Database Search


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MMsINC code: MMs00585833

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1c(nc(C)c1C(=O)Nc1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C18H16N2O2S/c1-12-16(23-18(19-12)13-6-4-3-5-7-13)17(21)20-14-8-10-15(22-2)11-9-14/h3-11H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4083 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.42685	SlogP: 4.37942	Reactive groups: 0

Topological Properties
Globularity: 0.0143845	Sterimol/B1: 2.1107	Sterimol/B2: 2.37066	Sterimol/B3: 3.5735
Sterimol/B4: 7.5509	Sterimol/L: 19.8404

Surface and Volume Properties
Accessible surface: 580.817	Positive charged surface: 350.974	Negative charged surface: 229.843	Volume: 304.625
Hydrophobic surface: 524.511	Hydrophilic surface: 56.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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.