MMsINC Database Search


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MMsINC code: MMs00093557

Type: Neutral
Formula: C₁₄H₁₂FN₃S

SMILES:

s1c2ncnc(Nc3ccccc3F)c2c(C)c1C

InChI:

InChI=1/C14H12FN3S/c1-8-9(2)19-14-12(8)13(16-7-17-14)18-11-6-4-3-5-10(11)15/h3-7H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7288 kcal/mol

Physical Properties
Molecular Weight: 273.335 g/mol	logS: -5.25309	SlogP: 4.19084	Reactive groups: 0

Topological Properties
Globularity: 0.0199949	Sterimol/B1: 2.5334	Sterimol/B2: 2.58202	Sterimol/B3: 2.58346
Sterimol/B4: 7.14714	Sterimol/L: 14.5621

Surface and Volume Properties
Accessible surface: 464.785	Positive charged surface: 250.668	Negative charged surface: 208.138	Volume: 245
Hydrophobic surface: 397.856	Hydrophilic surface: 66.929

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.