MMsINC Database Search


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MMsINC code: MMs00904225

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O3S/c1-18-7-13-22(14-8-18)29(27,28)25-17-20-9-11-21(12-10-20)23(26)24-16-15-19-5-3-2-4-6-19/h2-14,25H,15-17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4671 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.44018	SlogP: 3.71239	Reactive groups: 0

Topological Properties
Globularity: 0.0302912	Sterimol/B1: 2.18419	Sterimol/B2: 3.53637	Sterimol/B3: 3.73204
Sterimol/B4: 6.6223	Sterimol/L: 24.1999

Surface and Volume Properties
Accessible surface: 729.131	Positive charged surface: 402.825	Negative charged surface: 326.306	Volume: 393.125
Hydrophobic surface: 600.037	Hydrophilic surface: 129.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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.