MMsINC Database Search


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MMsINC code: MMs00595263

Type: Neutral
Formula: C₁₆H₁₄FN₃S

SMILES:

s1cc(nc1Nc1ncc(cc1)C)-c1cc(C)c(F)cc1

InChI:

InChI=1/C16H14FN3S/c1-10-3-6-15(18-8-10)20-16-19-14(9-21-16)12-4-5-13(17)11(2)7-12/h3-9H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1818 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -4.54079	SlogP: 4.70464	Reactive groups: 0

Topological Properties
Globularity: 0.00484812	Sterimol/B1: 2.02595	Sterimol/B2: 2.52018	Sterimol/B3: 3.94097
Sterimol/B4: 4.70393	Sterimol/L: 17.5911

Surface and Volume Properties
Accessible surface: 542.852	Positive charged surface: 309.309	Negative charged surface: 233.544	Volume: 275.75
Hydrophobic surface: 490.383	Hydrophilic surface: 52.469

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.