MMsINC Database Search


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MMsINC code: MMs00171431

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1c2c(nc1-c1ccccc1NC(=O)c1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C22H18N2O3S/c1-26-18-12-11-14(13-19(18)27-2)21(25)23-16-8-4-3-7-15(16)22-24-17-9-5-6-10-20(17)28-22/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)=132.786 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -6.8264	SlogP: 5.2328	Reactive groups: 0

Topological Properties
Globularity: 0.062834	Sterimol/B1: 2.5043	Sterimol/B2: 3.31355	Sterimol/B3: 5.29894
Sterimol/B4: 10.3864	Sterimol/L: 15.9684

Surface and Volume Properties
Accessible surface: 657.038	Positive charged surface: 420.59	Negative charged surface: 236.448	Volume: 362.625
Hydrophobic surface: 583.728	Hydrophilic surface: 73.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.