MMsINC Database Search


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MMsINC code: MMs00931784

Type: Neutral
Formula: C₂₂H₂₀N₂OS₂

SMILES:

s1cccc1C(=O)NCCn1cc(SCc2ccccc2)c2c1cccc2

InChI:

InChI=1/C22H20N2OS2/c25-22(20-11-6-14-26-20)23-12-13-24-15-21(18-9-4-5-10-19(18)24)27-16-17-7-2-1-3-8-17/h1-11,14-15H,12-13,16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2452 kcal/mol

Physical Properties
Molecular Weight: 392.547 g/mol	logS: -6.10523	SlogP: 5.9579	Reactive groups: 0

Topological Properties
Globularity: 0.048865	Sterimol/B1: 2.18194	Sterimol/B2: 3.48925	Sterimol/B3: 3.86896
Sterimol/B4: 9.72575	Sterimol/L: 20.2904

Surface and Volume Properties
Accessible surface: 694.386	Positive charged surface: 350.988	Negative charged surface: 336.859	Volume: 374.625
Hydrophobic surface: 605.942	Hydrophilic surface: 88.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.