MMsINC Database Search


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MMsINC code: MMs02233092

Type: Neutral
Formula: C₁₆H₁₄N₂OS₂

SMILES:

s1c2cc(\N=C\c3ccccc3O)ccc2nc1SCC

InChI:

InChI=1/C16H14N2OS2/c1-2-20-16-18-13-8-7-12(9-15(13)21-16)17-10-11-5-3-4-6-14(11)19/h3-10,19H,2H2,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6099 kcal/mol

Physical Properties
Molecular Weight: 314.433 g/mol	logS: -5.58313	SlogP: 4.8645	Reactive groups: 0

Topological Properties
Globularity: 0.0135036	Sterimol/B1: 2.86725	Sterimol/B2: 2.94185	Sterimol/B3: 3.4631
Sterimol/B4: 4.80043	Sterimol/L: 19.409

Surface and Volume Properties
Accessible surface: 568.19	Positive charged surface: 321.982	Negative charged surface: 246.208	Volume: 291.625
Hydrophobic surface: 434.227	Hydrophilic surface: 133.963

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.