MMsINC Database Search


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MMsINC code: MMs00852633

Type: Neutral
Formula: C₁₁H₉FN₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(F)ccc1)c1cccnc1

InChI:

InChI=1/C11H9FN2O2S/c12-9-3-1-4-10(7-9)14-17(15,16)11-5-2-6-13-8-11/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1017 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -2.08356	SlogP: 2.0215	Reactive groups: 0

Topological Properties
Globularity: 0.273577	Sterimol/B1: 2.43254	Sterimol/B2: 3.64071	Sterimol/B3: 5.36718
Sterimol/B4: 5.46068	Sterimol/L: 10.8087

Surface and Volume Properties
Accessible surface: 418.318	Positive charged surface: 223.858	Negative charged surface: 194.46	Volume: 208.875
Hydrophobic surface: 321.324	Hydrophilic surface: 96.994

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.