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PUBCHEM-ZINC05113737

MMsINC code: MMs03201897

Type: Neutral
Formula: C₅H₉NO₃S

SMILES:

SCCC(=O)NCC(O)=O

InChI:

InChI=1/C5H9NO3S/c7-4(1-2-10)6-3-5(8)9/h10H,1-3H2,(H,6,7)(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.41555 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.197 g/mol	logS: -0.62933	SlogP: -0.4929	Reactive groups: 1

Topological Properties
Globularity: 0.0292238	Sterimol/B1: 2.37489	Sterimol/B2: 2.37529	Sterimol/B3: 2.62101
Sterimol/B4: 3.83509	Sterimol/L: 13.2114

Surface and Volume Properties
Accessible surface: 350.64	Positive charged surface: 216.664	Negative charged surface: 133.976	Volume: 140.125
Hydrophobic surface: 140.986	Hydrophilic surface: 209.654

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03201898
PUBCHEM-ZINC05113737