MMsINC Database Search


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MMsINC code: MMs00250150

Type: Neutral
Formula: C₂₁H₁₈FN₅O₂S₂

SMILES:

s1nc(c2ncnc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c12)-c1ccccc1

InChI:

InChI=1/C21H18FN5O2S2/c22-16-6-8-17(9-7-16)31(28,29)27-12-10-26(11-13-27)21-20-19(23-14-24-21)18(25-30-20)15-4-2-1-3-5-15/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.07 kcal/mol

Physical Properties
Molecular Weight: 455.538 g/mol	logS: -5.59024	SlogP: 3.4033	Reactive groups: 0

Topological Properties
Globularity: 0.0883543	Sterimol/B1: 3.95945	Sterimol/B2: 4.78369	Sterimol/B3: 4.80241
Sterimol/B4: 5.66171	Sterimol/L: 17.8009

Surface and Volume Properties
Accessible surface: 665.02	Positive charged surface: 409.118	Negative charged surface: 255.903	Volume: 387.125
Hydrophobic surface: 523.566	Hydrophilic surface: 141.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.