MMsINC Database Search


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MMsINC code: MMs02411162

Type: Neutral
Formula: C₉H₇F₃O₂S

SMILES:

s1cccc1C(=O)C(C(=O)C(F)(F)F)C

InChI:

InChI=1/C9H7F3O2S/c1-5(8(14)9(10,11)12)7(13)6-3-2-4-15-6/h2-5H,1H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6343 kcal/mol

Physical Properties
Molecular Weight: 236.213 g/mol	logS: -2.99449	SlogP: 3.1182	Reactive groups: 0

Topological Properties
Globularity: 0.13534	Sterimol/B1: 2.3434	Sterimol/B2: 2.47689	Sterimol/B3: 4.60016
Sterimol/B4: 5.08231	Sterimol/L: 12.0952

Surface and Volume Properties
Accessible surface: 386.522	Positive charged surface: 125.032	Negative charged surface: 261.49	Volume: 179
Hydrophobic surface: 209.627	Hydrophilic surface: 176.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs02411165 NCID-ZINC04876954	MMs02411164 NCID-ZINC04876954	MMs02411163 NCID-ZINC04876954
MMs02411166 NCID-ZINC04876954