MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03219570

Type: Ionized
Formula: C₉H₁₄NO₅S-

SMILES:

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

InChI:

InChI=1/C9H15NO5S/c1-6(11)10-7(9(13)14)5-16-4-3-8(12)15-2/h7H,3-5H2,1-2H3,(H,10,11)(H,13,14)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0761 kcal/mol

Physical Properties
Molecular Weight: 248.279 g/mol	logS: -1.30873	SlogP: -1.4627	Reactive groups: 1

Topological Properties
Globularity: 0.0515079	Sterimol/B1: 2.42511	Sterimol/B2: 2.96064	Sterimol/B3: 3.78883
Sterimol/B4: 7.69245	Sterimol/L: 14.5903

Surface and Volume Properties
Accessible surface: 480.227	Positive charged surface: 303.172	Negative charged surface: 177.055	Volume: 218.625
Hydrophobic surface: 286.095	Hydrophilic surface: 194.132

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:

MMs03219569
PUBCHEM-ZINC05167332