MMsINC Database Search


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

MMsINC code: MMs01709765

Type: Neutral
Formula: C₂₂H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N1c2c(CC1C)cccc2)Cc1ccccc1

InChI:

InChI=1/C22H27N3O3S/c1-18-15-20-9-5-6-10-21(20)25(18)22(26)16-23-11-13-24(14-12-23)29(27,28)17-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.821 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -3.66634	SlogP: 0.96107	Reactive groups: 0

Topological Properties
Globularity: 0.0834989	Sterimol/B1: 2.34392	Sterimol/B2: 2.57512	Sterimol/B3: 5.05525
Sterimol/B4: 8.34929	Sterimol/L: 18.2828

Surface and Volume Properties
Accessible surface: 678.783	Positive charged surface: 442.391	Negative charged surface: 236.392	Volume: 401.25
Hydrophobic surface: 571.292	Hydrophilic surface: 107.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01709766
ENAMINE-ZINC06881448