MMsINC Database Search


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MMsINC code: MMs02652570

Type: Neutral
Formula: C₁₄H₁₂N₂O₂S₂

SMILES:

S(C#N)c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C14H12N2O2S2/c1-11-2-8-14(9-3-11)20(17,18)16-12-4-6-13(7-5-12)19-10-15/h2-9,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9736 kcal/mol

Physical Properties
Molecular Weight: 304.394 g/mol	logS: -4.97537	SlogP: 3.369	Reactive groups: 0

Topological Properties
Globularity: 0.131953	Sterimol/B1: 2.76252	Sterimol/B2: 3.67109	Sterimol/B3: 3.87975
Sterimol/B4: 7.46564	Sterimol/L: 14.6608

Surface and Volume Properties
Accessible surface: 505.972	Positive charged surface: 242.699	Negative charged surface: 263.273	Volume: 269.875
Hydrophobic surface: 346.721	Hydrophilic surface: 159.251

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.