MMsINC Database Search


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MMsINC code: MMs00496335

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1C)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C19H22N2O2S/c1-3-15-8-10-16(11-9-15)24(22,23)20-13-12-17-14(2)21-19-7-5-4-6-18(17)19/h4-11,20-21H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8159 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.64466	SlogP: 3.55966	Reactive groups: 0

Topological Properties
Globularity: 0.108688	Sterimol/B1: 2.91054	Sterimol/B2: 4.57823	Sterimol/B3: 4.72476
Sterimol/B4: 6.97655	Sterimol/L: 15.2556

Surface and Volume Properties
Accessible surface: 616.928	Positive charged surface: 354.266	Negative charged surface: 258.253	Volume: 331
Hydrophobic surface: 483.445	Hydrophilic surface: 133.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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.