MMsINC Database Search


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MMsINC code: MMs02335855

Type: Neutral
Formula: C₂₀H₁₅NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccccc1C#Cc1ccccc1

InChI:

InChI=1/C20H15NO2S/c22-24(23,21-19-12-5-2-6-13-19)20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1-14,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5385 kcal/mol

Physical Properties
Molecular Weight: 333.411 g/mol	logS: -5.71642	SlogP: 3.88721	Reactive groups: 0

Topological Properties
Globularity: 0.156216	Sterimol/B1: 3.87057	Sterimol/B2: 4.36737	Sterimol/B3: 4.57009
Sterimol/B4: 6.77783	Sterimol/L: 14.7762

Surface and Volume Properties
Accessible surface: 568.388	Positive charged surface: 278.37	Negative charged surface: 290.018	Volume: 317.375
Hydrophobic surface: 510.43	Hydrophilic surface: 57.958

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.