MMsINC Database Search


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MMsINC code: MMs01294804

Type: Neutral
Formula: C₁₉H₁₉NO₂S

SMILES:

S(=O)(=O)(N(C)c1c2c(ccc1C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H19NO2S/c1-14-8-12-17(13-9-14)23(21,22)20(3)19-15(2)10-11-16-6-4-5-7-18(16)19/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3391 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -5.63457	SlogP: 4.28174	Reactive groups: 0

Topological Properties
Globularity: 0.128505	Sterimol/B1: 3.51262	Sterimol/B2: 4.28072	Sterimol/B3: 5.45931
Sterimol/B4: 5.80508	Sterimol/L: 13.8211

Surface and Volume Properties
Accessible surface: 523.016	Positive charged surface: 296.504	Negative charged surface: 219.626	Volume: 311.875
Hydrophobic surface: 475.081	Hydrophilic surface: 47.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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.