MMsINC Database Search


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MMsINC code: MMs02554734

Type: Neutral
Formula: C₁₇H₁₂N₂OS₂

SMILES:

S\1c2c(N/C/1=C(/C(=O)CSc1ccccc1)\C#N)cccc2

InChI:

InChI=1/C17H12N2OS2/c18-10-13(15(20)11-21-12-6-2-1-3-7-12)17-19-14-8-4-5-9-16(14)22-17/h1-9,19H,11H2/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8455 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -5.91725	SlogP: 4.30078	Reactive groups: 1

Topological Properties
Globularity: 0.00199914	Sterimol/B1: 2.37363	Sterimol/B2: 2.37646	Sterimol/B3: 4.29472
Sterimol/B4: 5.40079	Sterimol/L: 18.8499

Surface and Volume Properties
Accessible surface: 557.628	Positive charged surface: 262.567	Negative charged surface: 295.061	Volume: 296.375
Hydrophobic surface: 382.005	Hydrophilic surface: 175.623

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

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Ions/Tautomers related molecules: no related molecules available.