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APOLLO-ZINC03139036

MMsINC code: MMs00056009

Type: Ionized
Formula: C₅H₈NO₂S-

SMILES:

S1CC(NC1C)C(=O)[O-]

InChI:

InChI=1/C5H9NO2S/c1-3-6-4(2-9-3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)/p-1/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.482 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.19 g/mol	logS: -0.96243	SlogP: -1.2127	Reactive groups: 0

Topological Properties
Globularity: 0.173726	Sterimol/B1: 2.98806	Sterimol/B2: 3.20909	Sterimol/B3: 3.61643
Sterimol/B4: 4.10473	Sterimol/L: 9.2857

Surface and Volume Properties
Accessible surface: 300.426	Positive charged surface: 171.583	Negative charged surface: 128.843	Volume: 126.5
Hydrophobic surface: 140.9	Hydrophilic surface: 159.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00056008
APOLLO-ZINC03139036