MMsINC Database Search


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MMsINC code: MMs02411195

Type: Neutral
Formula: C₉H₇F₃O₂S

SMILES:

s1ccc(C)c1C(=O)CC(=O)C(F)(F)F

InChI:

InChI=1/C9H7F3O2S/c1-5-2-3-15-8(5)6(13)4-7(14)9(10,11)12/h2-3H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3541 kcal/mol

Physical Properties
Molecular Weight: 236.213 g/mol	logS: -2.95319	SlogP: 3.18062	Reactive groups: 1

Topological Properties
Globularity: 0.0314134	Sterimol/B1: 1.969	Sterimol/B2: 2.6348	Sterimol/B3: 2.64164
Sterimol/B4: 6.03792	Sterimol/L: 12.0692

Surface and Volume Properties
Accessible surface: 394.457	Positive charged surface: 140.617	Negative charged surface: 253.84	Volume: 181.625
Hydrophobic surface: 232.225	Hydrophilic surface: 162.232

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

MMs02411197 NCID-ZINC04876968	MMs02411198 NCID-ZINC04876968	MMs02411196 NCID-ZINC04876968
MMs02411199 NCID-ZINC04876968