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MMsINC code: MMs03219527

Type: Ionized
Formula: C₈H₁₃ClNO₃S-

SMILES:

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

InChI:

InChI=1/C8H14ClNO3S/c1-6(11)10-7(8(12)13)2-4-14-5-3-9/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3599 kcal/mol

Physical Properties
Molecular Weight: 238.715 g/mol	logS: -1.98569	SlogP: -0.3969	Reactive groups: 1

Topological Properties
Globularity: 0.0707339	Sterimol/B1: 2.30636	Sterimol/B2: 2.6965	Sterimol/B3: 3.41061
Sterimol/B4: 7.68335	Sterimol/L: 13.061

Surface and Volume Properties
Accessible surface: 452.854	Positive charged surface: 231.022	Negative charged surface: 221.833	Volume: 206.625
Hydrophobic surface: 222.248	Hydrophilic surface: 230.606

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:

MMs03219526
PUBCHEM-ZINC05167297