MMsINC Database Search


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MMsINC code: MMs02411181

Type: Neutral
Formula: C₁₀H₉F₃O₂S

SMILES:

s1c(ccc1C)C(=O)C(C(=O)C(F)(F)F)C

InChI:

InChI=1/C10H9F3O2S/c1-5-3-4-7(16-5)8(14)6(2)9(15)10(11,12)13/h3-4,6H,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5852 kcal/mol

Physical Properties
Molecular Weight: 250.24 g/mol	logS: -3.30788	SlogP: 3.42662	Reactive groups: 0

Topological Properties
Globularity: 0.105991	Sterimol/B1: 2.42477	Sterimol/B2: 3.28434	Sterimol/B3: 3.90353
Sterimol/B4: 5.35179	Sterimol/L: 13.0138

Surface and Volume Properties
Accessible surface: 414.503	Positive charged surface: 156.69	Negative charged surface: 257.814	Volume: 199.375
Hydrophobic surface: 237.71	Hydrophilic surface: 176.793

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02411182 NCID-ZINC04876962	MMs02411184 NCID-ZINC04876962	MMs02411185 NCID-ZINC04876962
MMs02411183 NCID-ZINC04876962