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MMsINC code: MMs01378626

Type: Tautomer
Formula: C₂₆H₂₇ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)CCC(=O)N2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.499 kcal/mol

Physical Properties
Molecular Weight: 483.032 g/mol	logS: -5.79089	SlogP: 4.5331	Reactive groups: 0

Topological Properties
Globularity: 0.0604074	Sterimol/B1: 2.27512	Sterimol/B2: 3.64099	Sterimol/B3: 4.19186
Sterimol/B4: 9.33373	Sterimol/L: 21.3907

Surface and Volume Properties
Accessible surface: 768.334	Positive charged surface: 417.293	Negative charged surface: 351.041	Volume: 447.25
Hydrophobic surface: 680.733	Hydrophilic surface: 87.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: 0

search links for this molecule:

Parent related molecule:

MMs01378625
ENAMINE-ZINC03334076