MMsINC Database Search


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MMsINC code: MMs00089332

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H18N2O2S/c1-12-8-13(2)18(14(3)9-12)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)=108.407 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.43012	SlogP: 3.96086	Reactive groups: 0

Topological Properties
Globularity: 0.106999	Sterimol/B1: 2.20805	Sterimol/B2: 2.63336	Sterimol/B3: 5.44592
Sterimol/B4: 7.42322	Sterimol/L: 15.2706

Surface and Volume Properties
Accessible surface: 532.924	Positive charged surface: 296.724	Negative charged surface: 231.069	Volume: 301.75
Hydrophobic surface: 449.246	Hydrophilic surface: 83.678

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.