MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02100322

Type: Neutral
Formula: C₁₇H₁₅BrF₃NO₄S

SMILES:

Brc1ccc(S(=O)(=O)CC(O)(C(=O)Nc2ccc(cc2)C(F)(F)F)C)cc1

InChI:

InChI=1/C17H15BrF3NO4S/c1-16(24,10-27(25,26)14-8-4-12(18)5-9-14)15(23)22-13-6-2-11(3-7-13)17(19,20)21/h2-9,24H,10H2,1H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7381 kcal/mol

Physical Properties
Molecular Weight: 466.274 g/mol	logS: -5.79361	SlogP: 3.9428	Reactive groups: 0

Topological Properties
Globularity: 0.0784458	Sterimol/B1: 2.19984	Sterimol/B2: 2.39988	Sterimol/B3: 5.12413
Sterimol/B4: 7.81945	Sterimol/L: 19.0922

Surface and Volume Properties
Accessible surface: 633.654	Positive charged surface: 230.019	Negative charged surface: 403.636	Volume: 342.625
Hydrophobic surface: 411.496	Hydrophilic surface: 222.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.