MMsINC Database Search


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MMsINC code: MMs01887853

Type: Neutral
Formula: C₁₅H₁₁F₂N₃S

SMILES:

S(\C(=N/C#N)\Nc1cc(F)ccc1)Cc1ccccc1F

InChI:

InChI=1/C15H11F2N3S/c16-12-5-3-6-13(8-12)20-15(19-10-18)21-9-11-4-1-2-7-14(11)17/h1-8H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3711 kcal/mol

Physical Properties
Molecular Weight: 303.336 g/mol	logS: -5.52077	SlogP: 4.41358	Reactive groups: 0

Topological Properties
Globularity: 0.107322	Sterimol/B1: 2.58316	Sterimol/B2: 4.09161	Sterimol/B3: 4.84364
Sterimol/B4: 7.71887	Sterimol/L: 13.9159

Surface and Volume Properties
Accessible surface: 531.702	Positive charged surface: 265.176	Negative charged surface: 266.526	Volume: 267.75
Hydrophobic surface: 406.784	Hydrophilic surface: 124.918

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.