MMsINC Database Search


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MMsINC code: MMs00288785

Type: Neutral
Formula: C₁₉H₂₃FN₄OS

SMILES:

S(CC(=O)NC1CCCCC1)c1nnc(n1CC=C)-c1ccc(F)cc1

InChI:

InChI=1/C19H23FN4OS/c1-2-12-24-18(14-8-10-15(20)11-9-14)22-23-19(24)26-13-17(25)21-16-6-4-3-5-7-16/h2,8-11,16H,1,3-7,12-13H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5381 kcal/mol

Physical Properties
Molecular Weight: 374.484 g/mol	logS: -6.62111	SlogP: 4.0776	Reactive groups: 0

Topological Properties
Globularity: 0.0204048	Sterimol/B1: 2.22048	Sterimol/B2: 3.18491	Sterimol/B3: 3.23094
Sterimol/B4: 8.11334	Sterimol/L: 20.9993

Surface and Volume Properties
Accessible surface: 648.54	Positive charged surface: 401.64	Negative charged surface: 246.9	Volume: 352
Hydrophobic surface: 494.188	Hydrophilic surface: 154.352

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.