MMsINC Database Search


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MMsINC code: MMs02760781

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C23H24N2O3S/c1-17-9-10-20(15-18(17)2)23(26)24-21-11-13-22(14-12-21)29(27,28)25(3)16-19-7-5-4-6-8-19/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)=93.7579 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.98417	SlogP: 4.64284	Reactive groups: 0

Topological Properties
Globularity: 0.0298897	Sterimol/B1: 2.94028	Sterimol/B2: 3.24235	Sterimol/B3: 4.38323
Sterimol/B4: 5.4622	Sterimol/L: 22.2773

Surface and Volume Properties
Accessible surface: 692.728	Positive charged surface: 395.246	Negative charged surface: 297.482	Volume: 392
Hydrophobic surface: 605.708	Hydrophilic surface: 87.02

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.