MMsINC Database Search


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MMsINC code: MMs00187541

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccccc1C)C

InChI:

InChI=1/C23H24N2O3S/c1-18-10-6-7-13-20(18)16-24-23(26)21-14-8-9-15-22(21)25(29(2,27)28)17-19-11-4-3-5-12-19/h3-15H,16-17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.585 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.45429	SlogP: 4.42402	Reactive groups: 0

Topological Properties
Globularity: 0.202651	Sterimol/B1: 2.49754	Sterimol/B2: 3.79303	Sterimol/B3: 6.25802
Sterimol/B4: 7.58692	Sterimol/L: 15.7079

Surface and Volume Properties
Accessible surface: 628.427	Positive charged surface: 353.398	Negative charged surface: 275.029	Volume: 388.625
Hydrophobic surface: 570.395	Hydrophilic surface: 58.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.