MMsINC Database Search


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MMsINC code: MMs03071090

Type: Neutral
Formula: C₁₄H₇F₂NO₂S

SMILES:

s1cccc1-c1nc2c(cc(F)cc2F)c(c1)C(O)=O

InChI:

InChI=1/C14H7F2NO2S/c15-7-4-8-9(14(18)19)6-11(12-2-1-3-20-12)17-13(8)10(16)5-7/h1-6H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0092 kcal/mol

Physical Properties
Molecular Weight: 291.277 g/mol	logS: -4.55051	SlogP: 3.9397	Reactive groups: 0

Topological Properties
Globularity: 0.000123399	Sterimol/B1: 2.17109	Sterimol/B2: 2.19891	Sterimol/B3: 4.0998
Sterimol/B4: 6.84006	Sterimol/L: 14.0964

Surface and Volume Properties
Accessible surface: 461.307	Positive charged surface: 190.523	Negative charged surface: 265.249	Volume: 235.375
Hydrophobic surface: 352.631	Hydrophilic surface: 108.676

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

MMs03071091
PUBCHEM-ZINC03756398