MMsINC Database Search


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MMsINC code: MMs01622063

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1c2c(nc1\C=C\C(=O)Nc1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C18H16N2O2S/c1-2-22-14-9-7-13(8-10-14)19-17(21)11-12-18-20-15-5-3-4-6-16(15)23-18/h3-12H,2H2,1H3,(H,19,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2403 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.75521	SlogP: 4.3469	Reactive groups: 0

Topological Properties
Globularity: 0.00753878	Sterimol/B1: 2.64114	Sterimol/B2: 2.68955	Sterimol/B3: 3.06845
Sterimol/B4: 5.53261	Sterimol/L: 21.1869

Surface and Volume Properties
Accessible surface: 599.708	Positive charged surface: 338.413	Negative charged surface: 261.296	Volume: 307.625
Hydrophobic surface: 489.287	Hydrophilic surface: 110.421

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.