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MMsINC code: MMs00507115

Type: Neutral
Formula: C₂₂H₂₂N₂O₂S

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)Nc1cc(ccc1)CCc1ncccc1

InChI:

InChI=1/C22H22N2O2S/c1-26-21-15-19(27-2)11-12-20(21)22(25)24-18-8-5-6-16(14-18)9-10-17-7-3-4-13-23-17/h3-8,11-15H,9-10H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.984 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -5.18583	SlogP: 4.84954	Reactive groups: 0

Topological Properties
Globularity: 0.0225162	Sterimol/B1: 2.57842	Sterimol/B2: 2.97582	Sterimol/B3: 3.82171
Sterimol/B4: 8.78333	Sterimol/L: 20.0349

Surface and Volume Properties
Accessible surface: 683.985	Positive charged surface: 436.533	Negative charged surface: 247.452	Volume: 370.875
Hydrophobic surface: 599.017	Hydrophilic surface: 84.968

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.