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MMsINC code: MMs02957112

Type: Neutral
Formula: C₉H₈Cl₃NO₄S

SMILES:

ClC(Cl)(Cl)C(S(O)(=O)=O)NC(=O)c1ccccc1

InChI:

InChI=1/C9H8Cl3NO4S/c10-9(11,12)8(18(15,16)17)13-7(14)6-4-2-1-3-5-6/h1-5,8H,(H,13,14)(H,15,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6038 kcal/mol

Physical Properties
Molecular Weight: 332.591 g/mol	logS: -3.84005	SlogP: 1.8547	Reactive groups: 0

Topological Properties
Globularity: 0.107969	Sterimol/B1: 3.34747	Sterimol/B2: 4.11734	Sterimol/B3: 4.12018
Sterimol/B4: 5.13828	Sterimol/L: 13.3999

Surface and Volume Properties
Accessible surface: 469.289	Positive charged surface: 143.197	Negative charged surface: 326.092	Volume: 238.375
Hydrophobic surface: 195.689	Hydrophilic surface: 273.6

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs02957113
PUBCHEM-ZINC02905507