MMsINC Database Search


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

MMsINC code: MMs01692543

Type: Ionized
Formula: C₂₁H₂₇N₂O₂S+

SMILES:

S(=O)(=O)(NC1Cc2c(cccc2)C1[NH+]1CCC(CC1)C)c1ccccc1

InChI:

InChI=1/C21H26N2O2S/c1-16-11-13-23(14-12-16)21-19-10-6-5-7-17(19)15-20(21)22-26(24,25)18-8-3-2-4-9-18/h2-10,16,20-22H,11-15H2,1H3/p+1/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3343 kcal/mol

Physical Properties
Molecular Weight: 371.525 g/mol	logS: -4.3175	SlogP: 2.04117	Reactive groups: 0

Topological Properties
Globularity: 0.232661	Sterimol/B1: 2.32279	Sterimol/B2: 3.75213	Sterimol/B3: 4.65002
Sterimol/B4: 10.4099	Sterimol/L: 14.5662

Surface and Volume Properties
Accessible surface: 604.811	Positive charged surface: 386.849	Negative charged surface: 217.962	Volume: 363.375
Hydrophobic surface: 521.412	Hydrophilic surface: 83.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01692542
ENAMINE-ZINC06651931