MMsINC Database Search


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MMsINC code: MMs00145941

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccccc1)c1cc(C)c(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.006 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.98417	SlogP: 4.78834	Reactive groups: 0

Topological Properties
Globularity: 0.0634185	Sterimol/B1: 2.12823	Sterimol/B2: 3.21433	Sterimol/B3: 4.53987
Sterimol/B4: 9.39938	Sterimol/L: 17.7843

Surface and Volume Properties
Accessible surface: 682.481	Positive charged surface: 387.677	Negative charged surface: 294.804	Volume: 389
Hydrophobic surface: 592.332	Hydrophilic surface: 90.149

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.