MMsINC Database Search


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

MMsINC code: MMs00044307

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(=O)(=O)(c1ccccc1C(OC)=O)C1CCNCC1

InChI:

InChI=1/C13H17NO4S/c1-18-13(15)11-4-2-3-5-12(11)19(16,17)10-6-8-14-9-7-10/h2-5,10,14H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.664 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.22662	SlogP: 0.9989	Reactive groups: 0

Topological Properties
Globularity: 0.192153	Sterimol/B1: 2.21712	Sterimol/B2: 3.45846	Sterimol/B3: 4.52726
Sterimol/B4: 8.79627	Sterimol/L: 12.1459

Surface and Volume Properties
Accessible surface: 475.31	Positive charged surface: 338.374	Negative charged surface: 136.936	Volume: 254.5
Hydrophobic surface: 382.54	Hydrophilic surface: 92.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00044308
APOLLO-ZINC00154174