MMsINC Database Search


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MMsINC code: MMs00287509

Type: Ionized
Formula: C₆H₁₀NO₅S-

SMILES:

S1(=O)(=O)CC(NCC(=O)[O-])C(O)C1

InChI:

InChI=1/C6H11NO5S/c8-5-3-13(11,12)2-4(5)7-1-6(9)10/h4-5,7-8H,1-3H2,(H,9,10)/p-1/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9691 kcal/mol

Physical Properties
Molecular Weight: 208.214 g/mol	logS: 0.32876	SlogP: -3.5162	Reactive groups: 0

Topological Properties
Globularity: 0.21087	Sterimol/B1: 2.51276	Sterimol/B2: 2.63732	Sterimol/B3: 3.71377
Sterimol/B4: 4.74058	Sterimol/L: 10.6992

Surface and Volume Properties
Accessible surface: 355.936	Positive charged surface: 179.502	Negative charged surface: 176.434	Volume: 161
Hydrophobic surface: 144.28	Hydrophilic surface: 211.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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:

MMs00287508
ASINEX-ZINC03163158