MMsINC Database Search


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MMsINC code: MMs03289383

Type: Ionized
Formula: C₅H₈NO₄S-

SMILES:

S(C(O)CC(=O)[O-])CC(=O)N

InChI:

InChI=1/C5H9NO4S/c6-3(7)2-11-5(10)1-4(8)9/h5,10H,1-2H2,(H2,6,7)(H,8,9)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.7785 kcal/mol

Physical Properties
Molecular Weight: 178.188 g/mol	logS: -0.67738	SlogP: -2.3367	Reactive groups: 0

Topological Properties
Globularity: 0.0909718	Sterimol/B1: 2.46159	Sterimol/B2: 3.11647	Sterimol/B3: 3.46292
Sterimol/B4: 3.87349	Sterimol/L: 11.808

Surface and Volume Properties
Accessible surface: 334.683	Positive charged surface: 176.227	Negative charged surface: 158.456	Volume: 141.625
Hydrophobic surface: 95.3627	Hydrophilic surface: 239.3203

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03289382
PUBCHEM-ZINC05502265