MMsINC Database Search


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MMsINC code: MMs03392514

Type: Neutral
Formula: C₁₆H₁₁FN₂O₂S

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N(Cc2ccccc2F)C1=O

InChI:

InChI=1/C16H11FN2O2S/c17-13-7-2-1-5-11(13)10-19-15(20)14(22-16(19)21)9-12-6-3-4-8-18-12/h1-9H,10H2/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5134 kcal/mol

Physical Properties
Molecular Weight: 314.34 g/mol	logS: -3.94233	SlogP: 3.7236	Reactive groups: 0

Topological Properties
Globularity: 0.0751477	Sterimol/B1: 2.51703	Sterimol/B2: 3.09233	Sterimol/B3: 3.85369
Sterimol/B4: 7.89454	Sterimol/L: 14.144

Surface and Volume Properties
Accessible surface: 495.745	Positive charged surface: 264.572	Negative charged surface: 231.173	Volume: 273.875
Hydrophobic surface: 381.458	Hydrophilic surface: 114.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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.