MMsINC Database Search


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MMsINC code: MMs02986841

Type: Ionized
Formula: C₇H₁₂NO₅S-

SMILES:

S(=O)(=O)(C(C)C)CC(=O)NCC(=O)[O-]

InChI:

InChI=1/C7H13NO5S/c1-5(2)14(12,13)4-6(9)8-3-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.83458 kcal/mol

Physical Properties
Molecular Weight: 222.241 g/mol	logS: -0.78499	SlogP: -2.3243	Reactive groups: 0

Topological Properties
Globularity: 0.0980137	Sterimol/B1: 2.24772	Sterimol/B2: 3.74571	Sterimol/B3: 3.8308
Sterimol/B4: 4.98833	Sterimol/L: 13.7051

Surface and Volume Properties
Accessible surface: 412.039	Positive charged surface: 221.21	Negative charged surface: 190.828	Volume: 186.125
Hydrophobic surface: 178.825	Hydrophilic surface: 233.214

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

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:

MMs02986840
PUBCHEM-ZINC03053208