MMsINC Database Search


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MMsINC code: MMs02768244

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)NCc1cccnc1)c1ccccc1

InChI:

InChI=1/C22H23N3O3S/c1-18-9-11-19(12-10-18)16-25(29(27,28)21-7-3-2-4-8-21)17-22(26)24-15-20-6-5-13-23-14-20/h2-14H,15-17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5297 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.22259	SlogP: 3.43012	Reactive groups: 0

Topological Properties
Globularity: 0.113248	Sterimol/B1: 2.33434	Sterimol/B2: 3.07527	Sterimol/B3: 5.82433
Sterimol/B4: 8.46378	Sterimol/L: 17.1763

Surface and Volume Properties
Accessible surface: 671.249	Positive charged surface: 406.038	Negative charged surface: 265.211	Volume: 386.375
Hydrophobic surface: 550.837	Hydrophilic surface: 120.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.