MMsINC Database Search


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MMsINC code: MMs00387102

Type: Tautomer
Formula: C₂₀H₂₂FN₅S

SMILES:

S1CCN(CC1)C(c1ccc(F)cc1)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C20H22FN5S/c21-18-8-6-17(7-9-18)19(25-12-14-27-15-13-25)20-22-23-24-26(20)11-10-16-4-2-1-3-5-16/h1-9,19H,10-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2228 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -3.96571	SlogP: 3.55497	Reactive groups: 0

Topological Properties
Globularity: 0.182725	Sterimol/B1: 2.93847	Sterimol/B2: 5.19214	Sterimol/B3: 6.70488
Sterimol/B4: 7.01175	Sterimol/L: 15.3104

Surface and Volume Properties
Accessible surface: 610.029	Positive charged surface: 325.67	Negative charged surface: 250.586	Volume: 358.25
Hydrophobic surface: 533.541	Hydrophilic surface: 76.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00387101
ASINEX-ZINC04860116