MMsINC Database Search


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

MMsINC code: MMs02387213

Type: Ionized
Formula: C₅H₈NO₅S-

SMILES:

S(=O)(CC([NH3+])C(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.735008 kcal/mol

Physical Properties
Molecular Weight: 194.187 g/mol	logS: -0.03074	SlogP: -5.1546	Reactive groups: 0

Topological Properties
Globularity: 0.0995535	Sterimol/B1: 2.99968	Sterimol/B2: 3.04583	Sterimol/B3: 3.28823
Sterimol/B4: 4.19155	Sterimol/L: 11.2587

Surface and Volume Properties
Accessible surface: 348.218	Positive charged surface: 182.314	Negative charged surface: 165.904	Volume: 148.875
Hydrophobic surface: 99.8666	Hydrophilic surface: 248.3514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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:

MMs02387212
NCID-ZINC04429052