MMsINC Database Search


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MMsINC code: MMs00585832

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1c(nc(C)c1C(=O)Nc1cc(OC)ccc1)-c1ccccc1

InChI:

InChI=1/C18H16N2O2S/c1-12-16(23-18(19-12)13-7-4-3-5-8-13)17(21)20-14-9-6-10-15(11-14)22-2/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)=83.7522 kcal/mol

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

Topological Properties
Globularity: 0.0179313	Sterimol/B1: 2.10816	Sterimol/B2: 2.22614	Sterimol/B3: 3.56372
Sterimol/B4: 7.42158	Sterimol/L: 18.7432

Surface and Volume Properties
Accessible surface: 579.494	Positive charged surface: 349.624	Negative charged surface: 229.87	Volume: 305.5
Hydrophobic surface: 523.29	Hydrophilic surface: 56.204

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.