MMsINC Database Search


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

MMsINC code: MMs01430012

Type: Ionized
Formula: C₂₁H₂₇N₂O₆S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CCOc1ccc(OC)cc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C21H26N2O6S/c1-26-17-2-4-18(5-3-17)27-13-12-22-8-10-23(11-9-22)30(24,25)19-6-7-20-21(16-19)29-15-14-28-20/h2-7,16H,8-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.704 kcal/mol

Physical Properties
Molecular Weight: 435.521 g/mol	logS: -3.46548	SlogP: 0.4346	Reactive groups: 0

Topological Properties
Globularity: 0.0767952	Sterimol/B1: 3.76429	Sterimol/B2: 4.22369	Sterimol/B3: 5.27783
Sterimol/B4: 7.03719	Sterimol/L: 19.6442

Surface and Volume Properties
Accessible surface: 682.92	Positive charged surface: 500.098	Negative charged surface: 182.823	Volume: 401.875
Hydrophobic surface: 570.319	Hydrophilic surface: 112.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01430011
ENAMINE-ZINC03417766