MMsINC Database Search


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

MMsINC code: MMs01335687

Type: Neutral
Formula: C₁₃H₁₁NO₆S

SMILES:

S(CC(N1C(=O)c2c(ccc(c2)C(O)=O)C1=O)C(O)=O)C

InChI:

InChI=1/C13H11NO6S/c1-21-5-9(13(19)20)14-10(15)7-3-2-6(12(17)18)4-8(7)11(14)16/h2-4,9H,5H2,1H3,(H,17,18)(H,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4959 kcal/mol

Physical Properties
Molecular Weight: 309.298 g/mol	logS: -2.89185	SlogP: 0.797	Reactive groups: 0

Topological Properties
Globularity: 0.121029	Sterimol/B1: 2.48583	Sterimol/B2: 4.15307	Sterimol/B3: 4.30151
Sterimol/B4: 7.79382	Sterimol/L: 14.62

Surface and Volume Properties
Accessible surface: 500.284	Positive charged surface: 262.115	Negative charged surface: 238.169	Volume: 253.5
Hydrophobic surface: 229.484	Hydrophilic surface: 270.8

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01335688
ENAMINE-ZINC03259299