MMsINC Database Search


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MMsINC code: MMs00963968

Type: Neutral
Formula: C₂₂H₁₆N₂O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)Nc1cc2c(nc1)cccc2)cccc3C

InChI:

InChI=1/C22H16N2O2S/c1-13-5-4-8-18-20(13)21-15(12-26-18)10-19(27-21)22(25)24-16-9-14-6-2-3-7-17(14)23-11-16/h2-11H,12H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.104 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -6.79196	SlogP: 5.68282	Reactive groups: 0

Topological Properties
Globularity: 0.0146279	Sterimol/B1: 2.15377	Sterimol/B2: 2.21261	Sterimol/B3: 3.53026
Sterimol/B4: 7.43269	Sterimol/L: 20.1296

Surface and Volume Properties
Accessible surface: 610.38	Positive charged surface: 351.016	Negative charged surface: 254.186	Volume: 341.75
Hydrophobic surface: 523.826	Hydrophilic surface: 86.554

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: 0

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Ions/Tautomers related molecules: no related molecules available.