MMsINC Database Search


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

MMsINC code: MMs02335330

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)=6.58677 kcal/mol

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

Topological Properties
Globularity: 0.105549	Sterimol/B1: 2.80709	Sterimol/B2: 3.53063	Sterimol/B3: 3.83059
Sterimol/B4: 3.83823	Sterimol/L: 12.0322

Surface and Volume Properties
Accessible surface: 352.181	Positive charged surface: 178.762	Negative charged surface: 173.419	Volume: 148.125
Hydrophobic surface: 85.2051	Hydrophilic surface: 266.9759

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:

MMs02335329
NCID-ZINC01706920