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MMsINC code: MMs01366874

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CCCC)c1cc(C(O)=O)c(N2CCOCC2)cc1

InChI:

InChI=1/C21H26N2O5S/c1-2-3-4-16-5-7-17(8-6-16)22-29(26,27)18-9-10-20(19(15-18)21(24)25)23-11-13-28-14-12-23/h5-10,15,22H,2-4,11-14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.974 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -5.25459	SlogP: 3.36477	Reactive groups: 0

Topological Properties
Globularity: 0.0814702	Sterimol/B1: 3.99622	Sterimol/B2: 4.19637	Sterimol/B3: 4.39369
Sterimol/B4: 8.04519	Sterimol/L: 18.1934

Surface and Volume Properties
Accessible surface: 685.487	Positive charged surface: 474.264	Negative charged surface: 211.223	Volume: 386.25
Hydrophobic surface: 478.465	Hydrophilic surface: 207.022

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.