MMsINC Database Search


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MMsINC code: MMs03022216

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S₂

SMILES:

S(C)c1ccc(S(=O)(=O)Nc2ccc(cc2)CC#N)cc1

InChI:

InChI=1/C15H14N2O2S2/c1-20-14-6-8-15(9-7-14)21(18,19)17-13-4-2-12(3-5-13)10-11-16/h2-9,17H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0723 kcal/mol

Physical Properties
Molecular Weight: 318.421 g/mol	logS: -4.48052	SlogP: 3.27535	Reactive groups: 0

Topological Properties
Globularity: 0.105684	Sterimol/B1: 2.5284	Sterimol/B2: 3.01046	Sterimol/B3: 4.32558
Sterimol/B4: 7.50102	Sterimol/L: 15.8976

Surface and Volume Properties
Accessible surface: 529.566	Positive charged surface: 273.579	Negative charged surface: 255.987	Volume: 287
Hydrophobic surface: 326.85	Hydrophilic surface: 202.716

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.