MMsINC Database Search


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MMsINC code: MMs00652825

Type: Neutral
Formula: C₁₉H₁₅FN₄OS

SMILES:

S(Cc1ccccc1F)c1nnc(n1Cc1occc1)-c1cccnc1

InChI:

InChI=1/C19H15FN4OS/c20-17-8-2-1-5-15(17)13-26-19-23-22-18(14-6-3-9-21-11-14)24(19)12-16-7-4-10-25-16/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9653 kcal/mol

Physical Properties
Molecular Weight: 366.42 g/mol	logS: -6.5104	SlogP: 4.9456	Reactive groups: 0

Topological Properties
Globularity: 0.0479049	Sterimol/B1: 2.53086	Sterimol/B2: 4.39614	Sterimol/B3: 5.22743
Sterimol/B4: 5.5235	Sterimol/L: 18.0859

Surface and Volume Properties
Accessible surface: 602.989	Positive charged surface: 321.303	Negative charged surface: 281.686	Volume: 330.25
Hydrophobic surface: 509.857	Hydrophilic surface: 93.132

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.