MMsINC Database Search


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

MMsINC code: MMs02335329

Type: Neutral
Formula: C₅H₉NO₅S

SMILES:

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

InChI:

InChI=1/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9393 kcal/mol

Physical Properties
Molecular Weight: 195.195 g/mol	logS: 0.46577	SlogP: -1.7684	Reactive groups: 0

Topological Properties
Globularity: 0.0786981	Sterimol/B1: 2.71823	Sterimol/B2: 2.77887	Sterimol/B3: 3.66878
Sterimol/B4: 4.13838	Sterimol/L: 12.4677

Surface and Volume Properties
Accessible surface: 364.695	Positive charged surface: 224.963	Negative charged surface: 139.732	Volume: 152.625
Hydrophobic surface: 92.7365	Hydrophilic surface: 271.9585

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02335330
NCID-ZINC01706920