MMsINC Database Search


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MMsINC code: MMs02032956

Type: Neutral
Formula: C₁₆H₁₂FN₃S

SMILES:

S(Cc1ncccc1)c1nnc(cc1)-c1ccc(F)cc1

InChI:

InChI=1/C16H12FN3S/c17-13-6-4-12(5-7-13)15-8-9-16(20-19-15)21-11-14-3-1-2-10-18-14/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0841 kcal/mol

Physical Properties
Molecular Weight: 297.357 g/mol	logS: -4.80506	SlogP: 4.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0276038	Sterimol/B1: 2.45244	Sterimol/B2: 4.06201	Sterimol/B3: 4.68642
Sterimol/B4: 4.83156	Sterimol/L: 18.7785

Surface and Volume Properties
Accessible surface: 535.577	Positive charged surface: 275.024	Negative charged surface: 254.859	Volume: 272.5
Hydrophobic surface: 446.883	Hydrophilic surface: 88.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.