MMsINC Database Search


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MMsINC code: MMs01311830

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S₂

SMILES:

s1c2c(nc1-c1ccc(S(=O)(=O)N(CCC)CCC)cc1)cccc2

InChI:

InChI=1/C19H22N2O2S2/c1-3-13-21(14-4-2)25(22,23)16-11-9-15(10-12-16)19-20-17-7-5-6-8-18(17)24-19/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0392 kcal/mol

Physical Properties
Molecular Weight: 374.529 g/mol	logS: -5.72717	SlogP: 4.774	Reactive groups: 0

Topological Properties
Globularity: 0.0568477	Sterimol/B1: 2.04129	Sterimol/B2: 2.57454	Sterimol/B3: 5.5839
Sterimol/B4: 8.22463	Sterimol/L: 18.7629

Surface and Volume Properties
Accessible surface: 631.702	Positive charged surface: 360.635	Negative charged surface: 271.067	Volume: 354.625
Hydrophobic surface: 509.952	Hydrophilic surface: 121.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.