MMsINC Database Search


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MMsINC code: MMs00849389

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0716 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.76342	SlogP: 2.9797	Reactive groups: 0

Topological Properties
Globularity: 0.118922	Sterimol/B1: 2.48064	Sterimol/B2: 3.57738	Sterimol/B3: 4.48365
Sterimol/B4: 7.33858	Sterimol/L: 14.0097

Surface and Volume Properties
Accessible surface: 512.627	Positive charged surface: 272.951	Negative charged surface: 230.139	Volume: 272.75
Hydrophobic surface: 421.782	Hydrophilic surface: 90.845

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.