MMsINC Database Search


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

MMsINC code: MMs01794896

Type: Neutral
Formula: C₁₀H₁₄N₂O₆S

SMILES:

S(OCC\N=C\c1c(O)c(ncc1CO)C)(O)(=O)=O

InChI:

InChI=1/C10H14N2O6S/c1-7-10(14)9(8(6-13)4-12-7)5-11-2-3-18-19(15,16)17/h4-5,13-14H,2-3,6H2,1H3,(H,15,16,17)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.026 kcal/mol

Physical Properties
Molecular Weight: 290.296 g/mol	logS: -0.22519	SlogP: -0.47308	Reactive groups: 0

Topological Properties
Globularity: 0.0960376	Sterimol/B1: 1.969	Sterimol/B2: 3.63666	Sterimol/B3: 3.99744
Sterimol/B4: 8.3068	Sterimol/L: 13.484

Surface and Volume Properties
Accessible surface: 502.045	Positive charged surface: 343.113	Negative charged surface: 158.932	Volume: 234.375
Hydrophobic surface: 260.628	Hydrophilic surface: 241.417

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01794897
IBS-ZINC02144642