MMsINC Database Search


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MMsINC code: MMs01593412

Type: Neutral
Formula: C₁₄H₈F₂N₂S

SMILES:

s1cc(nc1-c1ncccc1)-c1cc(F)ccc1F

InChI:

InChI=1/C14H8F2N2S/c15-9-4-5-11(16)10(7-9)13-8-19-14(18-13)12-3-1-2-6-17-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2266 kcal/mol

Physical Properties
Molecular Weight: 274.294 g/mol	logS: -4.63597	SlogP: 4.1503	Reactive groups: 0

Topological Properties
Globularity: 3.99322e-07	Sterimol/B1: 2.17761	Sterimol/B2: 2.19239	Sterimol/B3: 4.26844
Sterimol/B4: 5.05793	Sterimol/L: 14.8144

Surface and Volume Properties
Accessible surface: 464.593	Positive charged surface: 227.015	Negative charged surface: 237.578	Volume: 234.125
Hydrophobic surface: 434.405	Hydrophilic surface: 30.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.