MMsINC Database Search


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MMsINC code: MMs02971814

Type: Neutral
Formula: C₂₆H₂₀N₂OS₂

SMILES:

S1\C(=C/c2c3c(n(c2)Cc2ccccc2C)cccc3)\C(=O)N(c2ccccc2)C1=S

InChI:

InChI=1/C26H20N2OS2/c1-18-9-5-6-10-19(18)16-27-17-20(22-13-7-8-14-23(22)27)15-24-25(29)28(26(30)31-24)21-11-3-2-4-12-21/h2-15,17H,16H2,1H3/b24-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.666 kcal/mol

Physical Properties
Molecular Weight: 440.591 g/mol	logS: -8.48754	SlogP: 6.67022	Reactive groups: 0

Topological Properties
Globularity: 0.0538091	Sterimol/B1: 2.6664	Sterimol/B2: 3.81535	Sterimol/B3: 3.94872
Sterimol/B4: 9.59141	Sterimol/L: 19.0935

Surface and Volume Properties
Accessible surface: 691.808	Positive charged surface: 331.695	Negative charged surface: 354.533	Volume: 417.5
Hydrophobic surface: 557.489	Hydrophilic surface: 134.319

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: 0

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Ions/Tautomers related molecules: no related molecules available.