MMsINC Database Search


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MMsINC code: MMs00919654

Type: Neutral
Formula: C₁₅H₁₀F₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(F)ccc1F)c1c2ncccc2ccc1

InChI:

InChI=1/C15H10F2N2O2S/c16-11-6-7-12(17)13(9-11)19-22(20,21)14-5-1-3-10-4-2-8-18-15(10)14/h1-9,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8278 kcal/mol

Physical Properties
Molecular Weight: 320.319 g/mol	logS: -4.22522	SlogP: 3.3138	Reactive groups: 0

Topological Properties
Globularity: 0.207913	Sterimol/B1: 2.55722	Sterimol/B2: 3.95161	Sterimol/B3: 4.12708
Sterimol/B4: 7.23898	Sterimol/L: 12.5775

Surface and Volume Properties
Accessible surface: 486.755	Positive charged surface: 235.938	Negative charged surface: 246.084	Volume: 260.125
Hydrophobic surface: 403.177	Hydrophilic surface: 83.578

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.