MMsINC Database Search


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MMsINC code: MMs02879131

Type: Ionized
Formula: C₈H₁₅O₄S-

SMILES:

S(OC1CC(CC(C1)C)C)(=O)(=O)[O-]

InChI:

InChI=1/C8H16O4S/c1-6-3-7(2)5-8(4-6)12-13(9,10)11/h6-8H,3-5H2,1-2H3,(H,9,10,11)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.07248 kcal/mol

Physical Properties
Molecular Weight: 207.27 g/mol	logS: -2.43875	SlogP: 1.2879	Reactive groups: 0

Topological Properties
Globularity: 0.200791	Sterimol/B1: 2.3062	Sterimol/B2: 2.3583	Sterimol/B3: 4.30255
Sterimol/B4: 6.53215	Sterimol/L: 11.323

Surface and Volume Properties
Accessible surface: 386.615	Positive charged surface: 218.696	Negative charged surface: 167.919	Volume: 182
Hydrophobic surface: 224.253	Hydrophilic surface: 162.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 2

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:

MMs02879130
PUBCHEM-ZINC02166941