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PUBCHEM-ZINC05751156

MMsINC code: MMs03370643

Type: Neutral
Formula: C₅H₁₀O₂S

SMILES:

S(C(CC(O)=O)C)C

InChI:

InChI=1/C5H10O2S/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.44531 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.199 g/mol	logS: -0.78739	SlogP: 1.2126	Reactive groups: 0

Topological Properties
Globularity: 0.0944358	Sterimol/B1: 2.26646	Sterimol/B2: 2.68205	Sterimol/B3: 3.08797
Sterimol/B4: 5.13166	Sterimol/L: 9.79995

Surface and Volume Properties
Accessible surface: 312.56	Positive charged surface: 190.16	Negative charged surface: 122.4	Volume: 129.375
Hydrophobic surface: 171.679	Hydrophilic surface: 140.881

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

MMs03370644
PUBCHEM-ZINC05751156