MMsINC Database Search


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MMsINC code: MMs00652177

Type: Neutral
Formula: C₂₀H₁₆N₂OS₂

SMILES:

s1cccc1C(=O)n1c2c(nc1SCc1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H16N2OS2/c1-14-8-10-15(11-9-14)13-25-20-21-16-5-2-3-6-17(16)22(20)19(23)18-7-4-12-24-18/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1027 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -7.52543	SlogP: 5.65342	Reactive groups: 0

Topological Properties
Globularity: 0.0671458	Sterimol/B1: 3.8198	Sterimol/B2: 4.13572	Sterimol/B3: 6.1207
Sterimol/B4: 6.37184	Sterimol/L: 17.1276

Surface and Volume Properties
Accessible surface: 625.827	Positive charged surface: 309.965	Negative charged surface: 315.861	Volume: 339
Hydrophobic surface: 548.864	Hydrophilic surface: 76.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.