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MMsINC code: MMs01391355

Type: Ionized
Formula: C₂₃H₂₃Cl₂N₂O₂S+

SMILES:

Clc1cc(S(=O)(=O)N2CC[NH+](CC2)C(c2ccccc2)c2ccccc2)ccc1Cl

InChI:

InChI=1/C23H22Cl2N2O2S/c24-21-12-11-20(17-22(21)25)30(28,29)27-15-13-26(14-16-27)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1659 kcal/mol

Physical Properties
Molecular Weight: 462.421 g/mol	logS: -6.32516	SlogP: 3.7677	Reactive groups: 0

Topological Properties
Globularity: 0.175138	Sterimol/B1: 2.39357	Sterimol/B2: 4.52694	Sterimol/B3: 5.5241
Sterimol/B4: 9.62741	Sterimol/L: 15.2332

Surface and Volume Properties
Accessible surface: 704.331	Positive charged surface: 344.167	Negative charged surface: 360.164	Volume: 415.625
Hydrophobic surface: 628.445	Hydrophilic surface: 75.886

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01391354
ENAMINE-ZINC03353908