MMsINC Database Search


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MMsINC code: MMs01893814

Type: Ionized
Formula: C₇H₁₂NO₅S-

SMILES:

S1(=O)(=O)CC(NC(C(=O)[O-])CO)CC1

InChI:

InChI=1/C7H13NO5S/c9-3-6(7(10)11)8-5-1-2-14(12,13)4-5/h5-6,8-9H,1-4H2,(H,10,11)/p-1/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6159 kcal/mol

Physical Properties
Molecular Weight: 222.241 g/mol	logS: 0.12699	SlogP: -3.1261	Reactive groups: 0

Topological Properties
Globularity: 0.148909	Sterimol/B1: 2.55204	Sterimol/B2: 3.03303	Sterimol/B3: 4.09545
Sterimol/B4: 5.2249	Sterimol/L: 10.8866

Surface and Volume Properties
Accessible surface: 379.798	Positive charged surface: 198.075	Negative charged surface: 181.722	Volume: 175.875
Hydrophobic surface: 186.382	Hydrophilic surface: 193.416

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:

MMs01893813
IBS-ZINC04792689