MMsINC Database Search


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MMsINC code: MMs02682476

Type: Neutral
Formula: C₁₁H₈F₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1F)c1cccnc1

InChI:

InChI=1/C11H8F2N2O2S/c12-8-3-4-11(10(13)6-8)15-18(16,17)9-2-1-5-14-7-9/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1898 kcal/mol

Physical Properties
Molecular Weight: 270.259 g/mol	logS: -2.37854	SlogP: 2.1606	Reactive groups: 0

Topological Properties
Globularity: 0.251223	Sterimol/B1: 3.13823	Sterimol/B2: 3.57957	Sterimol/B3: 4.84592
Sterimol/B4: 5.45305	Sterimol/L: 11.4161

Surface and Volume Properties
Accessible surface: 425.546	Positive charged surface: 207.589	Negative charged surface: 217.957	Volume: 210.125
Hydrophobic surface: 327.433	Hydrophilic surface: 98.113

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.