MMsINC Database Search


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

MMsINC code: MMs01261609

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCC

InChI:

InChI=1/C15H21ClN2O5S/c1-2-5-17-15(19)11-23-14-4-3-12(10-13(14)16)24(20,21)18-6-8-22-9-7-18/h3-4,10H,2,5-9,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9316 kcal/mol

Physical Properties
Molecular Weight: 376.861 g/mol	logS: -3.07614	SlogP: 1.2659	Reactive groups: 0

Topological Properties
Globularity: 0.0335974	Sterimol/B1: 2.98748	Sterimol/B2: 3.93941	Sterimol/B3: 4.74047
Sterimol/B4: 6.28025	Sterimol/L: 19.7556

Surface and Volume Properties
Accessible surface: 626.114	Positive charged surface: 405.333	Negative charged surface: 220.781	Volume: 327.375
Hydrophobic surface: 481.817	Hydrophilic surface: 144.297

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: no related molecules available.