MMsINC Database Search


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MMsINC code: MMs03677588

Type: Neutral
Formula: C₂₂H₁₆N₂OS

SMILES:

s1c2c(nc1-c1cc(\N=C\C=C\c3ccccc3)ccc1O)cccc2

InChI:

InChI=1/C22H16N2OS/c25-20-13-12-17(23-14-6-9-16-7-2-1-3-8-16)15-18(20)22-24-19-10-4-5-11-21(19)26-22/h1-15,25H/b9-6+,23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3318 kcal/mol

Physical Properties
Molecular Weight: 356.449 g/mol	logS: -6.82426	SlogP: 6.0846	Reactive groups: 0

Topological Properties
Globularity: 0.0138512	Sterimol/B1: 2.84798	Sterimol/B2: 3.12217	Sterimol/B3: 3.64032
Sterimol/B4: 7.02936	Sterimol/L: 21.3933

Surface and Volume Properties
Accessible surface: 650.268	Positive charged surface: 343.284	Negative charged surface: 306.984	Volume: 343.75
Hydrophobic surface: 566.916	Hydrophilic surface: 83.352

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.