MMsINC Database Search


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

MMsINC code: MMs01531122

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCCN(C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C13H20N2O4S/c1-15(2)7-3-6-14-20(16,17)11-4-5-12-13(10-11)19-9-8-18-12/h4-5,10,14H,3,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3098 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -1.57212	SlogP: 0.6878	Reactive groups: 0

Topological Properties
Globularity: 0.0831708	Sterimol/B1: 2.21795	Sterimol/B2: 4.31701	Sterimol/B3: 5.6775
Sterimol/B4: 6.24413	Sterimol/L: 15.4927

Surface and Volume Properties
Accessible surface: 537.955	Positive charged surface: 409.993	Negative charged surface: 127.962	Volume: 273.5
Hydrophobic surface: 431.685	Hydrophilic surface: 106.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01531123
ENAMINE-ZINC04071386