MMsINC Database Search


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MMsINC code: MMs00646272

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3cc(OC)cc(OC)c3)ccc1)cccc2

InChI:

InChI=1/C22H18N2O3S/c1-26-17-11-15(12-18(13-17)27-2)21(25)23-16-7-5-6-14(10-16)22-24-19-8-3-4-9-20(19)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)=109.201 kcal/mol

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

Topological Properties
Globularity: 0.0186776	Sterimol/B1: 2.10852	Sterimol/B2: 2.48714	Sterimol/B3: 4.09784
Sterimol/B4: 9.37356	Sterimol/L: 19.8247

Surface and Volume Properties
Accessible surface: 667.833	Positive charged surface: 414.104	Negative charged surface: 253.729	Volume: 362.625
Hydrophobic surface: 585.309	Hydrophilic surface: 82.524

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.