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MMsINC code: MMs03219558

Type: Ionized
Formula: C₇H₈Cl₂NO₃S-

SMILES:

ClC(Cl)=CSCC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C7H9Cl2NO3S/c1-4(11)10-5(7(12)13)2-14-3-6(8)9/h3,5H,2H2,1H3,(H,10,11)(H,12,13)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3591 kcal/mol

Physical Properties
Molecular Weight: 257.117 g/mol	logS: -2.94328	SlogP: 0.3596	Reactive groups: 0

Topological Properties
Globularity: 0.0959192	Sterimol/B1: 2.55916	Sterimol/B2: 2.81449	Sterimol/B3: 3.71593
Sterimol/B4: 7.21752	Sterimol/L: 13.0714

Surface and Volume Properties
Accessible surface: 442.821	Positive charged surface: 157.901	Negative charged surface: 284.919	Volume: 201.375
Hydrophobic surface: 287.838	Hydrophilic surface: 154.983

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:

MMs03219557
PUBCHEM-ZINC05167320