MMsINC Database Search


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

MMsINC code: MMs02256147

Type: Ionized
Formula: C₆H₁₀NO₅S-

SMILES:

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

InChI:

InChI=1/C6H11NO5S/c1-6(12,5(10)11)13-2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.447 kcal/mol

Physical Properties
Molecular Weight: 208.214 g/mol	logS: -0.9426	SlogP: -4.4616	Reactive groups: 0

Topological Properties
Globularity: 0.163676	Sterimol/B1: 2.35476	Sterimol/B2: 3.13302	Sterimol/B3: 4.37516
Sterimol/B4: 4.4677	Sterimol/L: 11.1631

Surface and Volume Properties
Accessible surface: 371.556	Positive charged surface: 191.073	Negative charged surface: 180.483	Volume: 167.375
Hydrophobic surface: 86.6248	Hydrophilic surface: 284.9312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs02256146
NCID-ZINC01603482