MMsINC Database Search


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MMsINC code: MMs00250195

Type: Neutral
Formula: C₂₂H₂₀FN₅O₃S₂

SMILES:

s1nc(c2ncnc(N3CCN(S(=O)(=O)c4ccccc4F)CC3)c12)-c1ccc(OC)cc1

InChI:

InChI=1/C22H20FN5O3S2/c1-31-16-8-6-15(7-9-16)19-20-21(32-26-19)22(25-14-24-20)27-10-12-28(13-11-27)33(29,30)18-5-3-2-4-17(18)23/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.268 kcal/mol

Physical Properties
Molecular Weight: 485.564 g/mol	logS: -5.64062	SlogP: 3.4119	Reactive groups: 0

Topological Properties
Globularity: 0.0252449	Sterimol/B1: 3.46363	Sterimol/B2: 4.27163	Sterimol/B3: 4.43903
Sterimol/B4: 4.9403	Sterimol/L: 23.0536

Surface and Volume Properties
Accessible surface: 710.484	Positive charged surface: 479.722	Negative charged surface: 230.762	Volume: 411.375
Hydrophobic surface: 560.491	Hydrophilic surface: 149.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.