MMsINC Database Search


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MMsINC code: MMs01303119

Type: Tautomer
Formula: C₁₇H₂₀F₃N₃O₆S

SMILES:

s1cc(nc1N\C=C/C(=O)C(F)(F)F)/C(=N/OC(C(OC(C)(C)C)=O)(C)C)/C(
O)=O

InChI:

InChI=1/C17H20F3N3O6S/c1-15(2,3)28-13(27)16(4,5)29-23-11(12(25)26)9-8-30-14(22-9)21-7-6-10(24)17(18,19)20/h6-8H,1-5H3,(H,21,22)(H,25,26)/b7-6-,23-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.399 kcal/mol

Physical Properties
Molecular Weight: 451.422 g/mol	logS: -5.06506	SlogP: 3.5456	Reactive groups: 1

Topological Properties
Globularity: 0.0262527	Sterimol/B1: 2.43846	Sterimol/B2: 3.18192	Sterimol/B3: 4.83032
Sterimol/B4: 5.92484	Sterimol/L: 21.9195

Surface and Volume Properties
Accessible surface: 700.338	Positive charged surface: 351.461	Negative charged surface: 348.877	Volume: 371.25
Hydrophobic surface: 346.522	Hydrophilic surface: 353.816

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01303118
ENAMINE-ZINC03196704