MMsINC Database Search


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MMsINC code: MMs01466004

Type: Neutral
Formula: C₂₅H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)c1cc(n(CC=C)c1C)C)
=O

InChI:

InChI=1/C25H26N2O5S/c1-5-15-27-18(2)16-23(19(27)3)24(28)17-32-25(29)20-11-13-22(14-12-20)33(30,31)26(4)21-9-7-6-8-10-21/h5-14,16H,1,15,17H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.697 kcal/mol

Physical Properties
Molecular Weight: 466.558 g/mol	logS: -5.06352	SlogP: 4.42214	Reactive groups: 0

Topological Properties
Globularity: 0.0302456	Sterimol/B1: 2.40987	Sterimol/B2: 3.88872	Sterimol/B3: 4.23678
Sterimol/B4: 7.31214	Sterimol/L: 23.0019

Surface and Volume Properties
Accessible surface: 773.502	Positive charged surface: 444.182	Negative charged surface: 329.32	Volume: 443.25
Hydrophobic surface: 594.02	Hydrophilic surface: 179.482

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: 1

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Ions/Tautomers related molecules: no related molecules available.