MMsINC Database Search


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

MMsINC code: MMs01297114

Type: Ionized
Formula: C₂₃H₂₇N₂O₂S+

SMILES:

S(=O)(=O)(NCC([NH+](Cc1ccccc1)C)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H26N2O2S/c1-23(21-14-8-4-9-15-21,25(2)18-20-12-6-3-7-13-20)19-24-28(26,27)22-16-10-5-11-17-22/h3-17,24H,18-19H2,1-2H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2894 kcal/mol

Physical Properties
Molecular Weight: 395.547 g/mol	logS: -4.95937	SlogP: 3.1731	Reactive groups: 0

Topological Properties
Globularity: 0.309731	Sterimol/B1: 2.54305	Sterimol/B2: 3.74913	Sterimol/B3: 6.67439
Sterimol/B4: 6.83001	Sterimol/L: 14.5264

Surface and Volume Properties
Accessible surface: 602.637	Positive charged surface: 347.095	Negative charged surface: 255.542	Volume: 399.5
Hydrophobic surface: 505.088	Hydrophilic surface: 97.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs01297113
ENAMINE-ZINC03179549