MMsINC Database Search


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MMsINC code: MMs00184162

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(NC(=O)c3cc(OCC)ccc3)cc1)cccc2

InChI:

InChI=1/C22H18N2O2S/c1-2-26-18-7-5-6-16(14-18)21(25)23-17-12-10-15(11-13-17)22-24-19-8-3-4-9-20(19)27-22/h3-14H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4826 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -7.10323	SlogP: 5.6143	Reactive groups: 0

Topological Properties
Globularity: 0.0079089	Sterimol/B1: 2.30494	Sterimol/B2: 2.5215	Sterimol/B3: 3.18245
Sterimol/B4: 6.71752	Sterimol/L: 23.0062

Surface and Volume Properties
Accessible surface: 663.24	Positive charged surface: 367.811	Negative charged surface: 295.429	Volume: 356.375
Hydrophobic surface: 567.72	Hydrophilic surface: 95.52

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.