MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02256374

Type: Neutral
Formula: C₅H₈O₄S

SMILES:

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

InChI:

InChI=1/C5H8O4S/c1-10-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.05697 kcal/mol

Physical Properties
Molecular Weight: 164.181 g/mol	logS: -0.45602	SlogP: 0.2773	Reactive groups: 0

Topological Properties
Globularity: 0.0893018	Sterimol/B1: 2.335	Sterimol/B2: 2.86131	Sterimol/B3: 2.89276
Sterimol/B4: 5.57525	Sterimol/L: 9.86499

Surface and Volume Properties
Accessible surface: 326.393	Positive charged surface: 183.807	Negative charged surface: 142.586	Volume: 136.125
Hydrophobic surface: 121.856	Hydrophilic surface: 204.537

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02256375
NCID-ZINC01603745