MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00123850

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H17NO2S/c1-13-7-10-18(14(2)11-13)19-22(20,21)17-9-8-15-5-3-4-6-16(15)12-17/h3-12,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7929 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -5.55899	SlogP: 4.25744	Reactive groups: 0

Topological Properties
Globularity: 0.213602	Sterimol/B1: 2.23185	Sterimol/B2: 3.54545	Sterimol/B3: 5.07644
Sterimol/B4: 8.51433	Sterimol/L: 12.8772

Surface and Volume Properties
Accessible surface: 527.149	Positive charged surface: 274.621	Negative charged surface: 241.706	Volume: 295.75
Hydrophobic surface: 453.272	Hydrophilic surface: 73.877

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.