MMsINC Database Search


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MMsINC code: MMs02710062

Type: Neutral
Formula: C₁₈H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC#N)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H14N2O2S/c19-12-11-14-5-8-17(9-6-14)20-23(21,22)18-10-7-15-3-1-2-4-16(15)13-18/h1-10,13,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.603 kcal/mol

Physical Properties
Molecular Weight: 322.388 g/mol	logS: -5.337	SlogP: 3.70665	Reactive groups: 0

Topological Properties
Globularity: 0.141859	Sterimol/B1: 2.74073	Sterimol/B2: 3.3791	Sterimol/B3: 4.08881
Sterimol/B4: 8.25351	Sterimol/L: 14.7892

Surface and Volume Properties
Accessible surface: 545.533	Positive charged surface: 282.18	Negative charged surface: 253.625	Volume: 297
Hydrophobic surface: 388.118	Hydrophilic surface: 157.415

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.