MMsINC Database Search


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MMsINC code: MMs00497950

Type: Neutral
Formula: C₁₂H₁₉NO₂S₂

SMILES:

s1c(C)c(S(=O)(=O)NC2CCCCC2)cc1C

InChI:

InChI=1/C12H19NO2S2/c1-9-8-12(10(2)16-9)17(14,15)13-11-6-4-3-5-7-11/h8,11,13H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8657 kcal/mol

Physical Properties
Molecular Weight: 273.421 g/mol	logS: -2.97453	SlogP: 2.97594	Reactive groups: 0

Topological Properties
Globularity: 0.205579	Sterimol/B1: 2.16324	Sterimol/B2: 3.68412	Sterimol/B3: 4.82128
Sterimol/B4: 7.24367	Sterimol/L: 12.5458

Surface and Volume Properties
Accessible surface: 476.076	Positive charged surface: 285.47	Negative charged surface: 190.605	Volume: 252.5
Hydrophobic surface: 406.298	Hydrophilic surface: 69.778

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.