MMsINC Database Search


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MMsINC code: MMs00635766

Type: Neutral
Formula: C₁₅H₁₁FN₂OS

SMILES:

S(CC(=O)Nc1ccc(cc1)C#N)c1ccc(F)cc1

InChI:

InChI=1/C15H11FN2OS/c16-12-3-7-14(8-4-12)20-10-15(19)18-13-5-1-11(9-17)2-6-13/h1-8H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7179 kcal/mol

Physical Properties
Molecular Weight: 286.33 g/mol	logS: -5.04862	SlogP: 3.42818	Reactive groups: 0

Topological Properties
Globularity: 0.0112084	Sterimol/B1: 2.11577	Sterimol/B2: 2.75605	Sterimol/B3: 3.06218
Sterimol/B4: 5.01066	Sterimol/L: 18.8498

Surface and Volume Properties
Accessible surface: 522.399	Positive charged surface: 253.685	Negative charged surface: 268.714	Volume: 258.625
Hydrophobic surface: 366.634	Hydrophilic surface: 155.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.