MMsINC Database Search


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

MMsINC code: MMs03208978

Type: Neutral
Formula: C₆H₉NO₃S

SMILES:

SC1CCN(CC(O)=O)C1=O

InChI:

InChI=1/C6H9NO3S/c8-5(9)3-7-2-1-4(11)6(7)10/h4,11H,1-3H2,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6615 kcal/mol

Physical Properties
Molecular Weight: 175.208 g/mol	logS: -0.99203	SlogP: -0.3983	Reactive groups: 1

Topological Properties
Globularity: 0.138132	Sterimol/B1: 2.47604	Sterimol/B2: 2.99009	Sterimol/B3: 3.16336
Sterimol/B4: 4.96135	Sterimol/L: 11.2415

Surface and Volume Properties
Accessible surface: 347.319	Positive charged surface: 215.599	Negative charged surface: 131.721	Volume: 147.625
Hydrophobic surface: 160.427	Hydrophilic surface: 186.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03208979
PUBCHEM-ZINC05134062