MMsINC Database Search


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MMsINC code: MMs00629298

Type: Neutral
Formula: C₁₄H₁₂FNOS

SMILES:

s1cccc1CNC(=O)\C=C\c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8807 kcal/mol

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

Topological Properties
Globularity: 0.0240778	Sterimol/B1: 2.78593	Sterimol/B2: 3.33537	Sterimol/B3: 4.42886
Sterimol/B4: 5.16978	Sterimol/L: 16.4637

Surface and Volume Properties
Accessible surface: 496.773	Positive charged surface: 235.087	Negative charged surface: 261.686	Volume: 245
Hydrophobic surface: 439.049	Hydrophilic surface: 57.724

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.