MMsINC Database Search


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MMsINC code: MMs00916391

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2c(n(c1)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O2S/c1-12-7-9-13(10-8-12)21(19,20)17-15-11-18(2)16-6-4-3-5-14(15)16/h3-11,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1267 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.70455	SlogP: 3.64672	Reactive groups: 0

Topological Properties
Globularity: 0.304411	Sterimol/B1: 2.27096	Sterimol/B2: 4.7673	Sterimol/B3: 5.17956
Sterimol/B4: 7.6487	Sterimol/L: 12.9358

Surface and Volume Properties
Accessible surface: 520.54	Positive charged surface: 293.528	Negative charged surface: 222.607	Volume: 280.375
Hydrophobic surface: 433.984	Hydrophilic surface: 86.556

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.