MMsINC Database Search


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MMsINC code: MMs02716836

Type: Neutral
Formula: C₂₂H₁₆N₂O₂S

SMILES:

S(CC(=O)c1ccccc1)c1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1

InChI:

InChI=1/C22H16N2O2S/c25-20(15-7-3-1-4-8-15)14-27-22-23-18-12-11-17(13-19(18)24-22)21(26)16-9-5-2-6-10-16/h1-13H,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8941 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -7.59978	SlogP: 4.7689	Reactive groups: 0

Topological Properties
Globularity: 0.0171616	Sterimol/B1: 2.63313	Sterimol/B2: 3.54281	Sterimol/B3: 3.65572
Sterimol/B4: 8.53219	Sterimol/L: 17.8298

Surface and Volume Properties
Accessible surface: 640.632	Positive charged surface: 331.915	Negative charged surface: 308.716	Volume: 349
Hydrophobic surface: 485.11	Hydrophilic surface: 155.522

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.