MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

FDA-ZINC00967473

MMsINC code: MMs01725380

Type: Ionized
Formula: C₄H₆NO₂S-

SMILES:

S1CC(NC1)C(=O)[O-]

InChI:

InChI=1/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5614 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 132.163 g/mol	logS: -0.45999	SlogP: -1.6012	Reactive groups: 0

Topological Properties
Globularity: 0.159794	Sterimol/B1: 2.38509	Sterimol/B2: 2.48378	Sterimol/B3: 2.86641
Sterimol/B4: 5.10253	Sterimol/L: 8.62615

Surface and Volume Properties
Accessible surface: 276.523	Positive charged surface: 153.713	Negative charged surface: 122.81	Volume: 109.25
Hydrophobic surface: 102.21	Hydrophilic surface: 174.313

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:

MMs01725379
FDA-ZINC00967473