MMsINC Database Search


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MMsINC code: MMs02714819

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(cc1)CNC(=O)c1cc(OC)ccc1)cccc2

InChI:

InChI=1/C22H18N2O2S/c1-26-18-6-4-5-17(13-18)21(25)23-14-15-9-11-16(12-10-15)22-24-19-7-2-3-8-20(19)27-22/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8072 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -6.72006	SlogP: 5.1683	Reactive groups: 0

Topological Properties
Globularity: 0.0360272	Sterimol/B1: 3.14011	Sterimol/B2: 3.92651	Sterimol/B3: 3.94614
Sterimol/B4: 5.8859	Sterimol/L: 22.4984

Surface and Volume Properties
Accessible surface: 663.109	Positive charged surface: 383.447	Negative charged surface: 279.661	Volume: 355.5
Hydrophobic surface: 581.925	Hydrophilic surface: 81.184

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.