MMsINC Database Search


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MMsINC code: MMs02663175

Type: Neutral
Formula: C₁₇H₁₅NO₂S

SMILES:

S(=O)(=O)(Nc1cc2c(cc1)cccc2)c1ccccc1C

InChI:

InChI=1/C17H15NO2S/c1-13-6-2-5-9-17(13)21(19,20)18-16-11-10-14-7-3-4-8-15(14)12-16/h2-12,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5824 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -5.08507	SlogP: 3.94902	Reactive groups: 0

Topological Properties
Globularity: 0.274736	Sterimol/B1: 2.43906	Sterimol/B2: 3.51446	Sterimol/B3: 5.87875
Sterimol/B4: 6.05668	Sterimol/L: 12.4042

Surface and Volume Properties
Accessible surface: 498.868	Positive charged surface: 247.503	Negative charged surface: 240.389	Volume: 276.875
Hydrophobic surface: 426.632	Hydrophilic surface: 72.236

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.