MMsINC Database Search


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MMsINC code: MMs01233425

Type: Neutral
Formula: C₁₇H₁₅NO₂S₂

SMILES:

S(C)c1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C17H15NO2S2/c1-21-16-8-4-7-15(12-16)18-22(19,20)17-10-9-13-5-2-3-6-14(13)11-17/h2-12,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1225 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -5.946	SlogP: 4.3625	Reactive groups: 0

Topological Properties
Globularity: 0.184328	Sterimol/B1: 2.603	Sterimol/B2: 3.09014	Sterimol/B3: 5.24268
Sterimol/B4: 8.46953	Sterimol/L: 13.2075

Surface and Volume Properties
Accessible surface: 543.015	Positive charged surface: 258.821	Negative charged surface: 274.616	Volume: 295.25
Hydrophobic surface: 420.462	Hydrophilic surface: 122.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.