MMsINC Database Search


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MMsINC code: MMs01379471

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O₅S₂

SMILES:

S(=O)(=O)(NCC(F)(F)F)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C15H14F3N3O5S2/c16-15(17,18)9-20-28(25,26)13-3-1-2-10(8-13)14(22)21-11-4-6-12(7-5-11)27(19,23)24/h1-8,20H,9H2,(H,21,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5153 kcal/mol

Physical Properties
Molecular Weight: 437.419 g/mol	logS: -4.50245	SlogP: 1.8468	Reactive groups: 0

Topological Properties
Globularity: 0.0580473	Sterimol/B1: 2.49109	Sterimol/B2: 4.14593	Sterimol/B3: 4.2906
Sterimol/B4: 6.91571	Sterimol/L: 19.3112

Surface and Volume Properties
Accessible surface: 616.878	Positive charged surface: 247.446	Negative charged surface: 369.432	Volume: 326.125
Hydrophobic surface: 263.867	Hydrophilic surface: 353.011

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules

MMs01379472
ENAMINE-ZINC03335458