MMsINC Database Search


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MMsINC code: MMs00847153

Type: Ionized
Formula: C₅H₆NO₃S-

SMILES:

S1CC(NC(=O)C1)C(=O)[O-]

InChI:

InChI=1/C5H7NO3S/c7-4-2-10-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1456 kcal/mol

Physical Properties
Molecular Weight: 160.173 g/mol	logS: -1.16012	SlogP: -2.0321	Reactive groups: 0

Topological Properties
Globularity: 0.11709	Sterimol/B1: 2.57534	Sterimol/B2: 2.57595	Sterimol/B3: 3.02655
Sterimol/B4: 5.07316	Sterimol/L: 9.4165

Surface and Volume Properties
Accessible surface: 298.692	Positive charged surface: 154.209	Negative charged surface: 144.483	Volume: 126.875
Hydrophobic surface: 103.191	Hydrophilic surface: 195.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00847152
CHEMDIV-ZINC00259586