MMsINC Database Search


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

MMsINC code: MMs00066974

Type: Neutral
Formula: C₁₃H₁₇NO₅S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-4-11(6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3289 kcal/mol

Physical Properties
Molecular Weight: 299.347 g/mol	logS: -2.21374	SlogP: 1.1827	Reactive groups: 0

Topological Properties
Globularity: 0.243243	Sterimol/B1: 2.23399	Sterimol/B2: 3.67205	Sterimol/B3: 5.43994
Sterimol/B4: 6.9343	Sterimol/L: 11.9066

Surface and Volume Properties
Accessible surface: 476.217	Positive charged surface: 293.158	Negative charged surface: 183.058	Volume: 263.125
Hydrophobic surface: 276.569	Hydrophilic surface: 199.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00066975
ASINEX-ZINC00060882