MMsINC Database Search


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MMsINC code: MMs00523450

Type: Neutral
Formula: C₁₂H₁₄FN₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(F)ccc1C)c1cn(nc1)CC

InChI:

InChI=1/C12H14FN3O2S/c1-3-16-8-11(7-14-16)19(17,18)15-12-6-10(13)5-4-9(12)2/h4-8,15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8079 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -2.15943	SlogP: 2.41772	Reactive groups: 0

Topological Properties
Globularity: 0.2067	Sterimol/B1: 3.10909	Sterimol/B2: 4.39781	Sterimol/B3: 4.63382
Sterimol/B4: 5.73134	Sterimol/L: 13.0137

Surface and Volume Properties
Accessible surface: 481.439	Positive charged surface: 269.731	Negative charged surface: 211.708	Volume: 245.75
Hydrophobic surface: 360.054	Hydrophilic surface: 121.385

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.