MMsINC Database Search


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MMsINC code: MMs02812855

Type: Ionized
Formula: C₅H₁₀NO₅S-

SMILES:

S(=O)(=O)([O-])CC[NH2+]C(C(=O)[O-])C

InChI:

InChI=1/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.563412 kcal/mol

Physical Properties
Molecular Weight: 196.203 g/mol	logS: -0.00866	SlogP: -3.7666	Reactive groups: 0

Topological Properties
Globularity: 0.113054	Sterimol/B1: 2.32339	Sterimol/B2: 2.77577	Sterimol/B3: 3.59039
Sterimol/B4: 5.28076	Sterimol/L: 12.0356

Surface and Volume Properties
Accessible surface: 359.5	Positive charged surface: 164.998	Negative charged surface: 194.502	Volume: 152.125
Hydrophobic surface: 122.82	Hydrophilic surface: 236.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 5	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:

MMs02812854
PUBCHEM-ZINC01529237