MMsINC Database Search


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MMsINC code: MMs02760697

Type: Tautomer
Formula: C₁₉H₁₈F₃N₃O₂S

SMILES:

S(=O)(=O)(C1C(C)=C(N(Cc2ccc(cc2)C(F)(F)F)C1=N)C)c1ncccc1

InChI:

InChI=1/C19H18F3N3O2S/c1-12-13(2)25(11-14-6-8-15(9-7-14)19(20,21)22)18(23)17(12)28(26,27)16-5-3-4-10-24-16/h3-10,17,23H,11H2,1-2H3/b23-18-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.764 kcal/mol

Physical Properties
Molecular Weight: 409.432 g/mol	logS: -4.415	SlogP: 4.60757	Reactive groups: 0

Topological Properties
Globularity: 0.154244	Sterimol/B1: 2.35118	Sterimol/B2: 2.8407	Sterimol/B3: 5.38443
Sterimol/B4: 9.25176	Sterimol/L: 15.034

Surface and Volume Properties
Accessible surface: 587.044	Positive charged surface: 291.514	Negative charged surface: 295.53	Volume: 346.625
Hydrophobic surface: 384.626	Hydrophilic surface: 202.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02760695
PUBCHEM-ZINC01047510