MMsINC Database Search


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

MMsINC code: MMs03648163

Type: Neutral
Formula: C₁₃H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCCOC)C)c1ccc(OC)cc1

InChI:

InChI=1/C13H20N2O5S/c1-10(13(16)14-8-9-19-2)15-21(17,18)12-6-4-11(20-3)5-7-12/h4-7,10,15H,8-9H2,1-3H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.551 kcal/mol

Physical Properties
Molecular Weight: 316.378 g/mol	logS: -1.91566	SlogP: 0.1246	Reactive groups: 0

Topological Properties
Globularity: 0.0582462	Sterimol/B1: 2.40388	Sterimol/B2: 5.19111	Sterimol/B3: 5.19532
Sterimol/B4: 5.37648	Sterimol/L: 16.1235

Surface and Volume Properties
Accessible surface: 561.63	Positive charged surface: 392.985	Negative charged surface: 168.645	Volume: 286.875
Hydrophobic surface: 408.358	Hydrophilic surface: 153.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.