MMsINC Database Search


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MMsINC code: MMs00008888

Type: Ionized
Formula: C₅H₈NO₄S-

SMILES:

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

InChI:

InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2931 kcal/mol

Physical Properties
Molecular Weight: 178.188 g/mol	logS: -0.76197	SlogP: -4.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0901994	Sterimol/B1: 2.94937	Sterimol/B2: 2.97761	Sterimol/B3: 3.18399
Sterimol/B4: 4.00124	Sterimol/L: 11.3815

Surface and Volume Properties
Accessible surface: 348.491	Positive charged surface: 175.841	Negative charged surface: 172.65	Volume: 144.375
Hydrophobic surface: 87.3694	Hydrophilic surface: 261.1216

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

MMs00008887
ACROSORGANICS-ZINC01529732