MMsINC Database Search


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MMsINC code: MMs02102380

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c(c(nc1-c1cccnc1)-c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.958 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -6.57315	SlogP: 5.5563	Reactive groups: 0

Topological Properties
Globularity: 0.0510615	Sterimol/B1: 2.3331	Sterimol/B2: 2.55128	Sterimol/B3: 4.02039
Sterimol/B4: 9.52177	Sterimol/L: 17.7482

Surface and Volume Properties
Accessible surface: 632.791	Positive charged surface: 437.909	Negative charged surface: 194.882	Volume: 358.25
Hydrophobic surface: 583.396	Hydrophilic surface: 49.395

Pharmacophoric Properties
Hydrogen bond donors: 0	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.