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MMsINC code: MMs03219536

Type: Ionized
Formula: C₇H₇Cl₃NO₃S-

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)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3848 kcal/mol

Physical Properties
Molecular Weight: 291.562 g/mol	logS: -4.06332	SlogP: 1.035	Reactive groups: 0

Topological Properties
Globularity: 0.145497	Sterimol/B1: 3.00519	Sterimol/B2: 3.50541	Sterimol/B3: 3.7031
Sterimol/B4: 7.22085	Sterimol/L: 12.148

Surface and Volume Properties
Accessible surface: 443.039	Positive charged surface: 134.338	Negative charged surface: 308.701	Volume: 217.25
Hydrophobic surface: 284.434	Hydrophilic surface: 158.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03219535
PUBCHEM-ZINC05167304