MMsINC Database Search


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

MMsINC code: MMs01361665

Type: Neutral
Formula: C₂₂H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C22H27N3O3S/c1-23(2)29(27,28)21-12-10-20(11-13-21)22(26)25-17-15-24(16-18-25)14-6-9-19-7-4-3-5-8-19/h3-13H,14-18H2,1-2H3/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3687 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -3.63464	SlogP: 0.991	Reactive groups: 0

Topological Properties
Globularity: 0.0828541	Sterimol/B1: 2.54732	Sterimol/B2: 2.96897	Sterimol/B3: 4.72007
Sterimol/B4: 9.601	Sterimol/L: 18.0013

Surface and Volume Properties
Accessible surface: 710.349	Positive charged surface: 484.517	Negative charged surface: 225.832	Volume: 407.25
Hydrophobic surface: 581.081	Hydrophilic surface: 129.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules

MMs01361666
ENAMINE-ZINC03306889