MMsINC Database Search


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MMsINC code: MMs01661372

Type: Tautomer
Formula: C₁₅H₈F₂N₂S

SMILES:

S1c2cc(F)ccc2-n2cc(nc12)-c1ccccc1F

InChI:

InChI=1/C15H8F2N2S/c16-9-5-6-13-14(7-9)20-15-18-12(8-19(13)15)10-3-1-2-4-11(10)17/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7619 kcal/mol

Physical Properties
Molecular Weight: 286.305 g/mol	logS: -5.8979	SlogP: 4.2821	Reactive groups: 0

Topological Properties
Globularity: 1.24548e-07	Sterimol/B1: 2.18352	Sterimol/B2: 2.18648	Sterimol/B3: 2.51335
Sterimol/B4: 6.18559	Sterimol/L: 15.8912

Surface and Volume Properties
Accessible surface: 470.896	Positive charged surface: 198.814	Negative charged surface: 272.081	Volume: 244.125
Hydrophobic surface: 428.873	Hydrophilic surface: 42.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01661371
ENAMINE-ZINC06315676