MMsINC Database Search


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MMsINC code: MMs00848600

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(CCc1ncccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H19NO2S/c1-13(2)14-6-8-16(9-7-14)20(18,19)12-10-15-5-3-4-11-17-15/h3-9,11,13H,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9429 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.75408	SlogP: 3.22137	Reactive groups: 0

Topological Properties
Globularity: 0.0738286	Sterimol/B1: 2.99901	Sterimol/B2: 4.27236	Sterimol/B3: 4.32837
Sterimol/B4: 4.43761	Sterimol/L: 16.5844

Surface and Volume Properties
Accessible surface: 544.505	Positive charged surface: 330.571	Negative charged surface: 213.934	Volume: 284.875
Hydrophobic surface: 441.333	Hydrophilic surface: 103.172

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.