MMsINC Database Search


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MMsINC code: MMs03318622

Type: Neutral
Formula: C₁₅H₁₉NO₂S₂

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(cc1)CCCC

InChI:

InChI=1/C15H19NO2S2/c1-2-3-5-13-7-9-15(10-8-13)20(17,18)16-12-14-6-4-11-19-14/h4,6-11,16H,2-3,5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.17369 kcal/mol

Physical Properties
Molecular Weight: 309.454 g/mol	logS: -4.81701	SlogP: 3.83557	Reactive groups: 0

Topological Properties
Globularity: 0.0537122	Sterimol/B1: 3.22564	Sterimol/B2: 3.96024	Sterimol/B3: 3.98027
Sterimol/B4: 4.97033	Sterimol/L: 19.0882

Surface and Volume Properties
Accessible surface: 566.786	Positive charged surface: 308.424	Negative charged surface: 258.362	Volume: 290.75
Hydrophobic surface: 456.761	Hydrophilic surface: 110.025

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.