MMsINC Database Search


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MMsINC code: MMs01724280

Type: Neutral
Formula: C₁₈H₁₄FNO₂S

SMILES:

s1c(ccc1C(=O)Nc1ccc(OC)cc1)-c1ccc(F)cc1

InChI:

InChI=1/C18H14FNO2S/c1-22-15-8-6-14(7-9-15)20-18(21)17-11-10-16(23-17)12-2-4-13(19)5-3-12/h2-11H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5005 kcal/mol

Physical Properties
Molecular Weight: 327.379 g/mol	logS: -5.90208	SlogP: 4.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0112957	Sterimol/B1: 2.51872	Sterimol/B2: 3.28222	Sterimol/B3: 3.94599
Sterimol/B4: 4.67058	Sterimol/L: 20.1277

Surface and Volume Properties
Accessible surface: 564.695	Positive charged surface: 296.717	Negative charged surface: 267.978	Volume: 296.25
Hydrophobic surface: 513.968	Hydrophilic surface: 50.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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.