MMsINC Database Search


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MMsINC code: MMs01661371

Type: Neutral
Formula: C₁₅H₉F₂N₂S+

SMILES:

S1c2cc(F)ccc2-n2cc([nH+]c12)-c1ccccc1F

InChI:

InChI=1/C15H8F2N2S/c16-9-5-6-13-14(7-9)20-15-18-12(8-19(13)15)10-3-1-2-4-11(10)17/h1-8H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0516 kcal/mol

Physical Properties
Molecular Weight: 287.313 g/mol	logS: -5.87351	SlogP: 3.7012	Reactive groups: 0

Topological Properties
Globularity: 0.00727998	Sterimol/B1: 2.097	Sterimol/B2: 2.93295	Sterimol/B3: 3.84288
Sterimol/B4: 4.76042	Sterimol/L: 15.9148

Surface and Volume Properties
Accessible surface: 471.342	Positive charged surface: 238.803	Negative charged surface: 232.539	Volume: 246.625
Hydrophobic surface: 409.836	Hydrophilic surface: 61.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules

MMs01661372
ENAMINE-ZINC06315676