MMsINC Database Search


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MMsINC code: MMs03513861

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(\N=C\c2ccccc2OCC)cc1

InChI:

InChI=1/C23H24N2O3S/c1-3-28-23-12-8-7-11-20(23)17-24-21-13-15-22(16-14-21)29(26,27)25(2)18-19-9-5-4-6-10-19/h4-17H,3,18H2,1-2H3/b24-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6109 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.36867	SlogP: 4.923	Reactive groups: 0

Topological Properties
Globularity: 0.0318115	Sterimol/B1: 2.40713	Sterimol/B2: 2.75487	Sterimol/B3: 4.92177
Sterimol/B4: 8.38483	Sterimol/L: 21.2281

Surface and Volume Properties
Accessible surface: 705.247	Positive charged surface: 435.522	Negative charged surface: 269.725	Volume: 395.125
Hydrophobic surface: 616.786	Hydrophilic surface: 88.461

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.