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APOLLO-ZINC04280686

MMsINC code: MMs00058027

Type: Neutral
Formula: C₄H₉NO₂S

SMILES:

SCC(NC)C(O)=O

InChI:

InChI=1/C4H9NO2S/c1-5-3(2-8)4(6)7/h3,5,8H,2H2,1H3,(H,6,7)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4985 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 135.187 g/mol	logS: -0.34178	SlogP: -0.4112	Reactive groups: 1

Topological Properties
Globularity: 0.174765	Sterimol/B1: 2.61056	Sterimol/B2: 2.94225	Sterimol/B3: 3.19476
Sterimol/B4: 5.65238	Sterimol/L: 8.75603

Surface and Volume Properties
Accessible surface: 305.097	Positive charged surface: 211.388	Negative charged surface: 93.7087	Volume: 122.75
Hydrophobic surface: 152.419	Hydrophilic surface: 152.678

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00058028
APOLLO-ZINC04280686