MMsINC Database Search


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MMsINC code: MMs00628695

Type: Neutral
Formula: C₁₄H₁₂FNOS

SMILES:

s1cccc1\C=C\C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C14H12FNOS/c15-12-5-3-11(4-6-12)10-16-14(17)8-7-13-2-1-9-18-13/h1-9H,10H2,(H,16,17)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4623 kcal/mol

Physical Properties
Molecular Weight: 261.32 g/mol	logS: -3.90638	SlogP: 3.4832	Reactive groups: 0

Topological Properties
Globularity: 0.0484045	Sterimol/B1: 3.61828	Sterimol/B2: 3.62096	Sterimol/B3: 3.62796
Sterimol/B4: 4.59101	Sterimol/L: 16.8233

Surface and Volume Properties
Accessible surface: 493.498	Positive charged surface: 233.364	Negative charged surface: 260.133	Volume: 243.375
Hydrophobic surface: 437.99	Hydrophilic surface: 55.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.