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NCID-ZINC05180965

MMsINC code: MMs02446307

Type: Neutral
Formula: C₅H₉NO₂S

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)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6537 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.198 g/mol	logS: -0.33049	SlogP: 0.0757	Reactive groups: 0

Topological Properties
Globularity: 0.203441	Sterimol/B1: 2.25036	Sterimol/B2: 2.93684	Sterimol/B3: 3.13474
Sterimol/B4: 5.94311	Sterimol/L: 9.09527

Surface and Volume Properties
Accessible surface: 302.099	Positive charged surface: 207.348	Negative charged surface: 94.7511	Volume: 128.875
Hydrophobic surface: 158.542	Hydrophilic surface: 143.557

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02446308
NCID-ZINC05180965