MMsINC Database Search


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

MMsINC code: MMs03661318

Type: Ionized
Formula: C₈H₁₄NO₄S-

SMILES:

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

InChI:

InChI=1/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8136 kcal/mol

Physical Properties
Molecular Weight: 220.269 g/mol	logS: -1.01787	SlogP: -1.6434	Reactive groups: 0

Topological Properties
Globularity: 0.0671719	Sterimol/B1: 2.45644	Sterimol/B2: 2.88603	Sterimol/B3: 3.78049
Sterimol/B4: 7.62697	Sterimol/L: 13.2649

Surface and Volume Properties
Accessible surface: 442.532	Positive charged surface: 273.749	Negative charged surface: 168.782	Volume: 199.125
Hydrophobic surface: 239.273	Hydrophilic surface: 203.259

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03661317
PUBCHEM-ZINC06293751