MMsINC Database Search


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MMsINC code: MMs00291079

Type: Neutral
Formula: C₁₃H₁₁FN₄OS

SMILES:

S(CCOc1ccccc1F)c1ncnc2[nH]cnc12

InChI:

InChI=1/C13H11FN4OS/c14-9-3-1-2-4-10(9)19-5-6-20-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,5-6H2,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4732 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.9443	SlogP: 2.6631	Reactive groups: 0

Topological Properties
Globularity: 0.00510222	Sterimol/B1: 2.37343	Sterimol/B2: 2.37704	Sterimol/B3: 2.65871
Sterimol/B4: 6.18558	Sterimol/L: 17.2871

Surface and Volume Properties
Accessible surface: 517.375	Positive charged surface: 336.491	Negative charged surface: 180.884	Volume: 252.375
Hydrophobic surface: 363.155	Hydrophilic surface: 154.22

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.