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MMsINC code: MMs01976512

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1c2c(nc1NCC(=O)c1cc(OC)ccc1)c(ccc2)CC

InChI:

InChI=1/C18H18N2O2S/c1-3-12-6-5-9-16-17(12)20-18(23-16)19-11-15(21)13-7-4-8-14(10-13)22-2/h4-10H,3,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9606 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -5.29351	SlogP: 4.16207	Reactive groups: 0

Topological Properties
Globularity: 0.011101	Sterimol/B1: 2.12214	Sterimol/B2: 2.53609	Sterimol/B3: 3.4784
Sterimol/B4: 7.37278	Sterimol/L: 19.1245

Surface and Volume Properties
Accessible surface: 598.681	Positive charged surface: 375.701	Negative charged surface: 222.98	Volume: 312.25
Hydrophobic surface: 485.472	Hydrophilic surface: 113.209

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.