MMsINC Database Search


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MMsINC code: MMs02746418

Type: Neutral
Formula: C₁₃H₉F₃N₂O₂S

SMILES:

S(C(F)(F)F)c1cc(Nc2ncccc2C(O)=O)ccc1

InChI:

InChI=1/C13H9F3N2O2S/c14-13(15,16)21-9-4-1-3-8(7-9)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1673 kcal/mol

Physical Properties
Molecular Weight: 314.287 g/mol	logS: -4.18807	SlogP: 4.5552	Reactive groups: 0

Topological Properties
Globularity: 0.0283257	Sterimol/B1: 2.09734	Sterimol/B2: 3.26251	Sterimol/B3: 3.65796
Sterimol/B4: 6.05186	Sterimol/L: 14.9651

Surface and Volume Properties
Accessible surface: 487.04	Positive charged surface: 223.71	Negative charged surface: 263.33	Volume: 247.25
Hydrophobic surface: 238.851	Hydrophilic surface: 248.189

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02746419
PUBCHEM-ZINC00970034