MMsINC Database Search


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MMsINC code: MMs01978136

Type: Neutral
Formula: C₁₆H₁₁N₃O₂S

SMILES:

S(=O)(=O)(n1c2c(nc1)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C16H11N3O2S/c20-22(21,19-11-18-13-7-1-2-8-14(13)19)15-9-3-5-12-6-4-10-17-16(12)15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3348 kcal/mol

Physical Properties
Molecular Weight: 309.349 g/mol	logS: -4.33408	SlogP: 2.8215	Reactive groups: 0

Topological Properties
Globularity: 0.238682	Sterimol/B1: 2.226	Sterimol/B2: 4.69553	Sterimol/B3: 5.29969
Sterimol/B4: 6.31008	Sterimol/L: 12.1501

Surface and Volume Properties
Accessible surface: 486.763	Positive charged surface: 257.606	Negative charged surface: 224.442	Volume: 269.375
Hydrophobic surface: 395.791	Hydrophilic surface: 90.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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.