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NCID-ZINC01743372

MMsINC code: MMs02360031

Type: Ionized
Formula: C₅H₈NO₂S-

SMILES:

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

InChI:

InChI=1/C5H9NO2S/c1-6-3-9-2-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8805 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.19 g/mol	logS: -0.59094	SlogP: -1.259	Reactive groups: 0

Topological Properties
Globularity: 0.196978	Sterimol/B1: 2.70896	Sterimol/B2: 3.01022	Sterimol/B3: 3.4775
Sterimol/B4: 5.49466	Sterimol/L: 8.05874

Surface and Volume Properties
Accessible surface: 301.23	Positive charged surface: 183.688	Negative charged surface: 117.542	Volume: 129
Hydrophobic surface: 158.231	Hydrophilic surface: 142.999

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02360030
NCID-ZINC01743372