MMsINC Database Search


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

MMsINC code: MMs02478860

Type: Neutral
Formula: C₄H₇NO₄S

SMILES:

S1(=O)(=O)NC(CC1)C(O)=O

InChI:

InChI=1/C4H7NO4S/c6-4(7)3-1-2-10(8,9)5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7298 kcal/mol

Physical Properties
Molecular Weight: 165.169 g/mol	logS: 0.25455	SlogP: -1.2373	Reactive groups: 0

Topological Properties
Globularity: 0.198335	Sterimol/B1: 2.38931	Sterimol/B2: 3.18477	Sterimol/B3: 3.36388
Sterimol/B4: 4.62103	Sterimol/L: 9.62405

Surface and Volume Properties
Accessible surface: 303.42	Positive charged surface: 165.163	Negative charged surface: 138.257	Volume: 123
Hydrophobic surface: 109.607	Hydrophilic surface: 193.813

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02478861
NCID-ZINC05600171