MMsINC Database Search


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MMsINC code: MMs02323239

Type: Ionized
Formula: C₅H₁₀NO₅S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])CO)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.59002 kcal/mol

Physical Properties
Molecular Weight: 196.203 g/mol	logS: 0.22004	SlogP: -2.9635	Reactive groups: 0

Topological Properties
Globularity: 0.12537	Sterimol/B1: 2.70835	Sterimol/B2: 3.41281	Sterimol/B3: 3.90877
Sterimol/B4: 4.14275	Sterimol/L: 10.9888

Surface and Volume Properties
Accessible surface: 355.075	Positive charged surface: 187.923	Negative charged surface: 167.152	Volume: 155.375
Hydrophobic surface: 135.679	Hydrophilic surface: 219.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs02323238
NCID-ZINC01691086