MMsINC Database Search


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

MMsINC code: MMs02170925

Type: Ionized
Formula: C₂₀H₂₈N₃O₂S+

SMILES:

S(=O)(=O)(NCc1ccc(N2CC[NH+](CC2)C)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C20H27N3O2S/c1-3-17-6-10-20(11-7-17)26(24,25)21-16-18-4-8-19(9-5-18)23-14-12-22(2)13-15-23/h4-11,21H,3,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3978 kcal/mol

Physical Properties
Molecular Weight: 374.529 g/mol	logS: -3.92965	SlogP: 1.32857	Reactive groups: 0

Topological Properties
Globularity: 0.0421703	Sterimol/B1: 2.62115	Sterimol/B2: 3.77647	Sterimol/B3: 3.87807
Sterimol/B4: 7.30468	Sterimol/L: 20.4796

Surface and Volume Properties
Accessible surface: 673.376	Positive charged surface: 473.533	Negative charged surface: 199.843	Volume: 373.125
Hydrophobic surface: 510.381	Hydrophilic surface: 162.995

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

MMs02170924
MAYBRIDGE-ZINC04362625