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MMsINC code: MMs03219551

Type: Neutral
Formula: C₇H₉ClF₃NO₃S

SMILES:

ClC(F)C(SCC(NC(=O)C)C(O)=O)(F)F

InChI:

InChI=1/C7H9ClF3NO3S/c1-3(13)12-4(5(14)15)2-16-7(10,11)6(8)9/h4,6H,2H2,1H3,(H,12,13)(H,14,15)/t4-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2599 kcal/mol

Physical Properties
Molecular Weight: 279.666 g/mol	logS: -2.48719	SlogP: 2.2759	Reactive groups: 0

Topological Properties
Globularity: 0.0735479	Sterimol/B1: 2.23096	Sterimol/B2: 2.89067	Sterimol/B3: 3.32821
Sterimol/B4: 7.595	Sterimol/L: 13.1577

Surface and Volume Properties
Accessible surface: 441.772	Positive charged surface: 178.782	Negative charged surface: 262.989	Volume: 203.5
Hydrophobic surface: 139.878	Hydrophilic surface: 301.894

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03219552
PUBCHEM-ZINC05167316