MMsINC Database Search


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MMsINC code: MMs02686232

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1c(c(nc1NC(=O)C)-c1ccccc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3538 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.90644	SlogP: 4.4441	Reactive groups: 0

Topological Properties
Globularity: 0.05415	Sterimol/B1: 3.07033	Sterimol/B2: 3.60388	Sterimol/B3: 3.75313
Sterimol/B4: 7.10348	Sterimol/L: 17.1725

Surface and Volume Properties
Accessible surface: 566.356	Positive charged surface: 348.606	Negative charged surface: 217.75	Volume: 308.375
Hydrophobic surface: 489.569	Hydrophilic surface: 76.787

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.