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MMsINC code: MMs02843666

Type: Ionized
Formula: C₇H₁₁ClNO₃S-

SMILES:

ClCCSCC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C7H12ClNO3S/c1-5(10)9-6(7(11)12)4-13-3-2-8/h6H,2-4H2,1H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2883 kcal/mol

Physical Properties
Molecular Weight: 224.688 g/mol	logS: -1.78392	SlogP: -0.787	Reactive groups: 1

Topological Properties
Globularity: 0.0900761	Sterimol/B1: 2.52272	Sterimol/B2: 2.66939	Sterimol/B3: 3.691
Sterimol/B4: 7.36968	Sterimol/L: 13.1017

Surface and Volume Properties
Accessible surface: 427.726	Positive charged surface: 214.921	Negative charged surface: 212.806	Volume: 191.5
Hydrophobic surface: 205.192	Hydrophilic surface: 222.534

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:

MMs02843665
PUBCHEM-ZINC02001466