MMsINC Database Search


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MMsINC code: MMs02555259

Type: Neutral
Formula: C₁₉H₁₉NO₂S

SMILES:

S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5391 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -5.71946	SlogP: 4.56586	Reactive groups: 0

Topological Properties
Globularity: 0.269444	Sterimol/B1: 2.39038	Sterimol/B2: 4.83878	Sterimol/B3: 4.85318
Sterimol/B4: 7.11235	Sterimol/L: 13.3483

Surface and Volume Properties
Accessible surface: 519.3	Positive charged surface: 288.672	Negative charged surface: 225.376	Volume: 311
Hydrophobic surface: 462.344	Hydrophilic surface: 56.956

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.