MMsINC Database Search


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MMsINC code: MMs00194591

Type: Neutral
Formula: C₂₂H₁₈N₂OS

SMILES:

S(CC(=O)c1ccc(cc1)-c1ccccc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C22H18N2OS/c1-15-7-12-19-20(13-15)24-22(23-19)26-14-21(25)18-10-8-17(9-11-18)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5775 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -8.42727	SlogP: 5.51332	Reactive groups: 0

Topological Properties
Globularity: 0.00243853	Sterimol/B1: 2.20542	Sterimol/B2: 2.37802	Sterimol/B3: 2.51212
Sterimol/B4: 8.36842	Sterimol/L: 20.2448

Surface and Volume Properties
Accessible surface: 647.881	Positive charged surface: 335.016	Negative charged surface: 301.189	Volume: 350
Hydrophobic surface: 526.697	Hydrophilic surface: 121.184

Pharmacophoric Properties
Hydrogen bond donors: 2	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.