MMsINC Database Search


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MMsINC code: MMs00845630

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8266 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.6105	SlogP: 2.9797	Reactive groups: 0

Topological Properties
Globularity: 0.106882	Sterimol/B1: 3.19889	Sterimol/B2: 3.4645	Sterimol/B3: 5.25952
Sterimol/B4: 6.0142	Sterimol/L: 15.9819

Surface and Volume Properties
Accessible surface: 526.4	Positive charged surface: 288.833	Negative charged surface: 226.496	Volume: 275
Hydrophobic surface: 427.558	Hydrophilic surface: 98.842

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.