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PUBCHEM-ZINC05138805

MMsINC code: MMs03210809

Type: Neutral
Formula: C₄H₈O₂S

SMILES:

SCC(C(O)=O)C

InChI:

InChI=1/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.2897 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 120.172 g/mol	logS: -0.65853	SlogP: 0.6369	Reactive groups: 1

Topological Properties
Globularity: 0.137717	Sterimol/B1: 2.03754	Sterimol/B2: 2.57092	Sterimol/B3: 3.19025
Sterimol/B4: 4.94034	Sterimol/L: 9.55461

Surface and Volume Properties
Accessible surface: 281.953	Positive charged surface: 169.391	Negative charged surface: 112.562	Volume: 110.375
Hydrophobic surface: 124.011	Hydrophilic surface: 157.942

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03210810
PUBCHEM-ZINC05138805