MMsINC Database Search


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MMsINC code: MMs02762827

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C18H16N2O2S/c1-12(21)19-18-20-16(13-8-10-15(22-2)11-9-13)17(23-18)14-6-4-3-5-7-14/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)=80.3722 kcal/mol

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

Topological Properties
Globularity: 0.0568235	Sterimol/B1: 3.02177	Sterimol/B2: 3.68336	Sterimol/B3: 4.15756
Sterimol/B4: 7.32867	Sterimol/L: 16.7068

Surface and Volume Properties
Accessible surface: 563.528	Positive charged surface: 355.37	Negative charged surface: 208.158	Volume: 307.625
Hydrophobic surface: 474.928	Hydrophilic surface: 88.6

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.