MMsINC Database Search


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MMsINC code: MMs01276315

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂S

SMILES:

S1CCN=C1NC(=O)c1ccccc1OCc1ccc(F)cc1

InChI:

InChI=1/C17H15FN2O2S/c18-13-7-5-12(6-8-13)11-22-15-4-2-1-3-14(15)16(21)20-17-19-9-10-23-17/h1-8H,9-11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8253 kcal/mol

Physical Properties
Molecular Weight: 330.383 g/mol	logS: -5.32303	SlogP: 3.5037	Reactive groups: 0

Topological Properties
Globularity: 0.0635139	Sterimol/B1: 2.43186	Sterimol/B2: 3.61759	Sterimol/B3: 3.62164
Sterimol/B4: 10.1362	Sterimol/L: 14.0441

Surface and Volume Properties
Accessible surface: 575.14	Positive charged surface: 340.476	Negative charged surface: 234.665	Volume: 298.625
Hydrophobic surface: 473.428	Hydrophilic surface: 101.712

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.