MMsINC Database Search


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MMsINC code: MMs00849256

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)c1ccc(C)c(C)c1C

InChI:

InChI=1/C18H18N2O2S/c1-12-8-9-18(14(3)13(12)2)23(21,22)20-16-10-15-6-4-5-7-17(15)19-11-16/h4-11,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.338 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.74357	SlogP: 3.96086	Reactive groups: 0

Topological Properties
Globularity: 0.107577	Sterimol/B1: 2.23446	Sterimol/B2: 3.98429	Sterimol/B3: 4.51655
Sterimol/B4: 7.45313	Sterimol/L: 15.1391

Surface and Volume Properties
Accessible surface: 540.861	Positive charged surface: 288.472	Negative charged surface: 247.266	Volume: 302.875
Hydrophobic surface: 444.959	Hydrophilic surface: 95.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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.