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MMsINC code: MMs03219535

Type: Neutral
Formula: C₇H₈Cl₃NO₃S

SMILES:

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

InChI:

InChI=1/C7H8Cl3NO3S/c1-3(12)11-4(7(13)14)2-15-6(10)5(8)9/h4H,2H2,1H3,(H,11,12)(H,13,14)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3277 kcal/mol

Physical Properties
Molecular Weight: 292.57 g/mol	logS: -3.80287	SlogP: 2.3697	Reactive groups: 0

Topological Properties
Globularity: 0.0724655	Sterimol/B1: 2.62987	Sterimol/B2: 2.69544	Sterimol/B3: 3.40607
Sterimol/B4: 7.4736	Sterimol/L: 13.1835

Surface and Volume Properties
Accessible surface: 462	Positive charged surface: 168.005	Negative charged surface: 293.995	Volume: 217.25
Hydrophobic surface: 294.979	Hydrophilic surface: 167.021

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03219536
PUBCHEM-ZINC05167304