MMsINC Database Search


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MMsINC code: MMs03290123

Type: Neutral
Formula: C₁₉H₁₄N₂OS₂

SMILES:

S(c1cnc2c(cccc2)c1O)c1c2c(ncc1SC)cccc2

InChI:

InChI=1/C19H14N2OS2/c1-23-17-11-21-15-9-5-3-7-13(15)19(17)24-16-10-20-14-8-4-2-6-12(14)18(16)22/h2-11H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.921 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -6.06667	SlogP: 5.3617	Reactive groups: 0

Topological Properties
Globularity: 0.137789	Sterimol/B1: 2.48158	Sterimol/B2: 4.3997	Sterimol/B3: 4.50083
Sterimol/B4: 9.98055	Sterimol/L: 14.7077

Surface and Volume Properties
Accessible surface: 563.209	Positive charged surface: 303.89	Negative charged surface: 251.491	Volume: 320.75
Hydrophobic surface: 432.916	Hydrophilic surface: 130.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.