MMsINC Database Search


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MMsINC code: MMs01238474

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C23H24N2O4S/c1-2-29-19-12-14-20(15-13-19)30(27,28)25-22-11-7-6-10-21(22)23(26)24-17-16-18-8-4-3-5-9-18/h3-15,25H,2,16-17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4561 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.39981	SlogP: 3.85857	Reactive groups: 0

Topological Properties
Globularity: 0.117751	Sterimol/B1: 2.10162	Sterimol/B2: 3.72616	Sterimol/B3: 6.9193
Sterimol/B4: 9.59341	Sterimol/L: 18.3136

Surface and Volume Properties
Accessible surface: 716.274	Positive charged surface: 418.791	Negative charged surface: 297.483	Volume: 397.125
Hydrophobic surface: 583.855	Hydrophilic surface: 132.419

Pharmacophoric Properties
Hydrogen bond donors: 2	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.