MMsINC Database Search


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MMsINC code: MMs00208270

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O3S/c1-17-9-11-21(12-10-17)29(27,28)25(20-8-5-6-18(2)14-20)16-22(26)24-15-19-7-3-4-13-23-19/h3-14H,15-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.464 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.90539	SlogP: 3.47654	Reactive groups: 0

Topological Properties
Globularity: 0.0678938	Sterimol/B1: 2.28768	Sterimol/B2: 2.36235	Sterimol/B3: 5.64494
Sterimol/B4: 10.6517	Sterimol/L: 17.7883

Surface and Volume Properties
Accessible surface: 693.808	Positive charged surface: 404.875	Negative charged surface: 288.933	Volume: 387.25
Hydrophobic surface: 590.07	Hydrophilic surface: 103.738

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.