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MMsINC code: MMs01884052

Type: Neutral
Formula: C₁₉H₁₅FN₂O₂S

SMILES:

S1\C(=C/c2ccc(OCC=C)cc2)\C(=O)N=C1Nc1ccc(F)cc1

InChI:

InChI=1/C19H15FN2O2S/c1-2-11-24-16-9-3-13(4-10-16)12-17-18(23)22-19(25-17)21-15-7-5-14(20)6-8-15/h2-10,12H,1,11H2,(H,21,22,23)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.704 kcal/mol

Physical Properties
Molecular Weight: 354.405 g/mol	logS: -5.85088	SlogP: 4.4729	Reactive groups: 0

Topological Properties
Globularity: 0.00827199	Sterimol/B1: 2.43811	Sterimol/B2: 2.96541	Sterimol/B3: 3.31683
Sterimol/B4: 5.7784	Sterimol/L: 21.6329

Surface and Volume Properties
Accessible surface: 611.721	Positive charged surface: 312.756	Negative charged surface: 298.966	Volume: 321.5
Hydrophobic surface: 434.708	Hydrophilic surface: 177.013

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.