MMsINC Database Search


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MMsINC code: MMs02388399

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Cc1[nH]nc(c1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14N2O2S/c19-21(20,15-9-5-2-6-10-15)12-14-11-16(18-17-14)13-7-3-1-4-8-13/h1-11H,12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7906 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.27761	SlogP: 3.317	Reactive groups: 0

Topological Properties
Globularity: 0.0179286	Sterimol/B1: 2.99712	Sterimol/B2: 3.20338	Sterimol/B3: 3.39011
Sterimol/B4: 5.1825	Sterimol/L: 17.6452

Surface and Volume Properties
Accessible surface: 534.857	Positive charged surface: 273.874	Negative charged surface: 260.982	Volume: 275.125
Hydrophobic surface: 421.899	Hydrophilic surface: 112.958

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.