MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01459814

Type: Neutral
Formula: C₂₄H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)Nc1cc(ccc1)C)=
O

InChI:

InChI=1/C24H24N2O6S/c1-17-6-4-8-19(14-17)25-23(27)16-32-24(28)18-7-5-9-22(15-18)33(29,30)26(2)20-10-12-21(31-3)13-11-20/h4-15H,16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.038 kcal/mol

Physical Properties
Molecular Weight: 468.53 g/mol	logS: -6.02476	SlogP: 3.62422	Reactive groups: 0

Topological Properties
Globularity: 0.0395588	Sterimol/B1: 2.45898	Sterimol/B2: 4.38793	Sterimol/B3: 5.63092
Sterimol/B4: 5.69391	Sterimol/L: 23.8442

Surface and Volume Properties
Accessible surface: 770.732	Positive charged surface: 481.141	Negative charged surface: 289.591	Volume: 427.25
Hydrophobic surface: 625.625	Hydrophilic surface: 145.107

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.