MMsINC Database Search


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MMsINC code: MMs01908703

Type: Neutral
Formula: C₁₅H₁₁F₂N₃S

SMILES:

S(\C(=N\C#N)\Nc1ccccc1F)Cc1ccccc1F

InChI:

InChI=1/C15H11F2N3S/c16-12-6-2-1-5-11(12)9-21-15(19-10-18)20-14-8-4-3-7-13(14)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)=55.7792 kcal/mol

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

Topological Properties
Globularity: 0.0649352	Sterimol/B1: 2.38025	Sterimol/B2: 4.38188	Sterimol/B3: 4.91451
Sterimol/B4: 5.98616	Sterimol/L: 16.2866

Surface and Volume Properties
Accessible surface: 525.54	Positive charged surface: 251.607	Negative charged surface: 273.933	Volume: 267.125
Hydrophobic surface: 402.359	Hydrophilic surface: 123.181

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.