MMsINC Database Search


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MMsINC code: MMs01535239

Type: Neutral
Formula: C₁₃H₈F₃NO₂S

SMILES:

S(c1ncccc1C(O)=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C13H8F3NO2S/c14-13(15,16)8-3-1-4-9(7-8)20-11-10(12(18)19)5-2-6-17-11/h1-7H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7487 kcal/mol

Physical Properties
Molecular Weight: 299.272 g/mol	logS: -4.30921	SlogP: 4.2613	Reactive groups: 0

Topological Properties
Globularity: 0.158685	Sterimol/B1: 2.47919	Sterimol/B2: 3.67266	Sterimol/B3: 5.16928
Sterimol/B4: 5.94081	Sterimol/L: 13.2907

Surface and Volume Properties
Accessible surface: 473.649	Positive charged surface: 223.63	Negative charged surface: 250.018	Volume: 235.25
Hydrophobic surface: 253.826	Hydrophilic surface: 219.823

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01535240
ENAMINE-ZINC04218313