MMsINC Database Search


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MMsINC code: MMs00863604

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C23H24N2O3S/c1-17-11-9-15-22(19(17)3)25(29(27,28)20-12-5-4-6-13-20)16-23(26)24-21-14-8-7-10-18(21)2/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)=111.489 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.91359	SlogP: 4.44586	Reactive groups: 0

Topological Properties
Globularity: 0.178805	Sterimol/B1: 2.18619	Sterimol/B2: 4.4758	Sterimol/B3: 5.36953
Sterimol/B4: 10.3921	Sterimol/L: 15.4494

Surface and Volume Properties
Accessible surface: 642.197	Positive charged surface: 364.922	Negative charged surface: 277.274	Volume: 389.125
Hydrophobic surface: 581.035	Hydrophilic surface: 61.162

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.