MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00376524

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccc(OC)cc3)c(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.094 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -6.93649	SlogP: 5.53262	Reactive groups: 0

Topological Properties
Globularity: 0.0106603	Sterimol/B1: 2.37528	Sterimol/B2: 2.74122	Sterimol/B3: 3.22052
Sterimol/B4: 9.18213	Sterimol/L: 20.6203

Surface and Volume Properties
Accessible surface: 647.2	Positive charged surface: 377.164	Negative charged surface: 270.036	Volume: 354.125
Hydrophobic surface: 584.309	Hydrophilic surface: 62.891

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.