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MMsINC code: MMs01378625

Type: Neutral
Formula: C₂₆H₂₈ClN₂O₃S+

SMILES:

Clc1ccc(S(=O)(=O)CCC(=O)N2CC[NH+](CC2)C(c2ccccc2)c2ccccc2)cc
1

InChI:

InChI=1/C26H27ClN2O3S/c27-23-11-13-24(14-12-23)33(31,32)20-15-25(30)28-16-18-29(19-17-28)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,26H,15-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2291 kcal/mol

Physical Properties
Molecular Weight: 484.04 g/mol	logS: -5.7665	SlogP: 3.116	Reactive groups: 0

Topological Properties
Globularity: 0.0635076	Sterimol/B1: 2.28552	Sterimol/B2: 3.83627	Sterimol/B3: 3.98247
Sterimol/B4: 9.57199	Sterimol/L: 21.6193

Surface and Volume Properties
Accessible surface: 780.564	Positive charged surface: 427.438	Negative charged surface: 353.125	Volume: 460.125
Hydrophobic surface: 680.863	Hydrophilic surface: 99.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01378626
ENAMINE-ZINC03334076