MMsINC Database Search


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MMsINC code: MMs03477541

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C17H19NO2S/c1-3-14-18(16-8-6-5-7-9-16)21(19,20)17-12-10-15(4-2)11-13-17/h3,5-13H,1,4,14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8234 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.60767	SlogP: 3.63027	Reactive groups: 0

Topological Properties
Globularity: 0.104393	Sterimol/B1: 3.99126	Sterimol/B2: 4.01488	Sterimol/B3: 5.08356
Sterimol/B4: 5.15195	Sterimol/L: 14.8808

Surface and Volume Properties
Accessible surface: 548.165	Positive charged surface: 310.677	Negative charged surface: 237.487	Volume: 298
Hydrophobic surface: 429.51	Hydrophilic surface: 118.655

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.