MMsINC Database Search


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MMsINC code: MMs02032958

Type: Neutral
Formula: C₁₆H₁₂FN₃S

SMILES:

S(Cc1cccnc1)c1nnc(cc1)-c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4714 kcal/mol

Physical Properties
Molecular Weight: 297.357 g/mol	logS: -4.65214	SlogP: 4.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0279668	Sterimol/B1: 2.51184	Sterimol/B2: 4.08502	Sterimol/B3: 4.66649
Sterimol/B4: 4.72619	Sterimol/L: 18.7739

Surface and Volume Properties
Accessible surface: 534.831	Positive charged surface: 284.879	Negative charged surface: 244.804	Volume: 271.5
Hydrophobic surface: 442.764	Hydrophilic surface: 92.067

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.