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MMsINC code: MMs01457216

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

s1c2c(nc1-c1ccccc1C(OCC(=O)NCC)=O)cccc2

InChI:

InChI=1/C18H16N2O3S/c1-2-19-16(21)11-23-18(22)13-8-4-3-7-12(13)17-20-14-9-5-6-10-15(14)24-17/h3-10H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5401 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.63716	SlogP: 3.2562	Reactive groups: 0

Topological Properties
Globularity: 0.0351859	Sterimol/B1: 3.47115	Sterimol/B2: 3.71214	Sterimol/B3: 4.33342
Sterimol/B4: 8.7785	Sterimol/L: 16.2463

Surface and Volume Properties
Accessible surface: 610.095	Positive charged surface: 365.328	Negative charged surface: 244.767	Volume: 313.875
Hydrophobic surface: 498.838	Hydrophilic surface: 111.257

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.