MMsINC Database Search


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MMsINC code: MMs03459327

Type: Ionized
Formula: C₈H₁₄NO₄S-

SMILES:

S(=O)(CCC(NC(=O)C)C(=O)[O-])CC

InChI:

InChI=1/C8H15NO4S/c1-3-14(13)5-4-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-1/t7-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0316 kcal/mol

Physical Properties
Molecular Weight: 220.269 g/mol	logS: -0.81639	SlogP: -1.6003	Reactive groups: 0

Topological Properties
Globularity: 0.0677522	Sterimol/B1: 2.60819	Sterimol/B2: 3.43132	Sterimol/B3: 4.32981
Sterimol/B4: 5.78968	Sterimol/L: 12.0869

Surface and Volume Properties
Accessible surface: 427.367	Positive charged surface: 260.624	Negative charged surface: 166.742	Volume: 198
Hydrophobic surface: 253.425	Hydrophilic surface: 173.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03459326
PUBCHEM-ZINC05955794