MMsINC Database Search


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MMsINC code: MMs02785850

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C23H24N2O4S/c1-29-21-12-14-22(15-13-21)30(27,28)25(17-20-10-6-3-7-11-20)18-23(26)24-16-19-8-4-2-5-9-19/h2-15H,16-18H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7511 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.05719	SlogP: 3.7353	Reactive groups: 0

Topological Properties
Globularity: 0.0893415	Sterimol/B1: 2.40046	Sterimol/B2: 2.48812	Sterimol/B3: 5.69913
Sterimol/B4: 13.7563	Sterimol/L: 16.8664

Surface and Volume Properties
Accessible surface: 701.514	Positive charged surface: 428.466	Negative charged surface: 273.048	Volume: 402.875
Hydrophobic surface: 605.089	Hydrophilic surface: 96.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.