MMsINC Database Search


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

MMsINC code: MMs02058176

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S

SMILES:

S(=O)(=O)(C(CNC(=O)C(=O)NCC)c1occc1)c1ccccc1

InChI:

InChI=1/C16H18N2O5S/c1-2-17-15(19)16(20)18-11-14(13-9-6-10-23-13)24(21,22)12-7-4-3-5-8-12/h3-10,14H,2,11H2,1H3,(H,17,19)(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0094 kcal/mol

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -3.71739	SlogP: 1.1424	Reactive groups: 0

Topological Properties
Globularity: 0.0442884	Sterimol/B1: 3.82384	Sterimol/B2: 3.90745	Sterimol/B3: 5.09217
Sterimol/B4: 5.63965	Sterimol/L: 17.5253

Surface and Volume Properties
Accessible surface: 584.538	Positive charged surface: 339.248	Negative charged surface: 245.289	Volume: 312.25
Hydrophobic surface: 418.538	Hydrophilic surface: 166

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.