MMsINC Database Search


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MMsINC code: MMs00878518

Type: Neutral
Formula: C₁₈H₁₂FN₃O₂S

SMILES:

s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)Nc1ccccc1F

InChI:

InChI=1/C18H12FN3O2S/c1-10-5-4-8-22-15(10)21-17-11(18(22)24)9-14(25-17)16(23)20-13-7-3-2-6-12(13)19/h2-9H,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.875 kcal/mol

Physical Properties
Molecular Weight: 353.377 g/mol	logS: -5.41254	SlogP: 4.0989	Reactive groups: 0

Topological Properties
Globularity: 0.00837366	Sterimol/B1: 1.9937	Sterimol/B2: 2.42553	Sterimol/B3: 2.91581
Sterimol/B4: 7.03095	Sterimol/L: 18.5077

Surface and Volume Properties
Accessible surface: 570.969	Positive charged surface: 271.643	Negative charged surface: 299.326	Volume: 303.25
Hydrophobic surface: 481.48	Hydrophilic surface: 89.489

Pharmacophoric Properties
Hydrogen bond donors: 1	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.