MMsINC Database Search


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MMsINC code: MMs02901168

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S₂

SMILES:

S(=O)(=O)(\C(=C(/S)\Nc1ccccc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O2S2/c1-12-7-9-14(10-8-12)22(19,20)15(11-17)16(21)18-13-5-3-2-4-6-13/h2-10,18,21H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1906 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -5.649	SlogP: 3.5033	Reactive groups: 0

Topological Properties
Globularity: 0.123821	Sterimol/B1: 2.76342	Sterimol/B2: 3.83808	Sterimol/B3: 4.12091
Sterimol/B4: 7.65501	Sterimol/L: 13.6181

Surface and Volume Properties
Accessible surface: 535.796	Positive charged surface: 254.224	Negative charged surface: 281.572	Volume: 296
Hydrophobic surface: 370.858	Hydrophilic surface: 164.938

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.