MMsINC Database Search


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MMsINC code: MMs00889580

Type: Neutral
Formula: C₂₂H₂₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1N1CCCC1)C(=O)NCCCC)c1ccc(cc1)C

InChI:

InChI=1/C22H29N3O3S/c1-3-4-13-23-22(26)18-9-12-21(25-14-5-6-15-25)20(16-18)24-29(27,28)19-10-7-17(2)8-11-19/h7-12,16,24H,3-6,13-15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.845 kcal/mol

Physical Properties
Molecular Weight: 415.558 g/mol	logS: -5.19076	SlogP: 3.92592	Reactive groups: 0

Topological Properties
Globularity: 0.137174	Sterimol/B1: 3.31457	Sterimol/B2: 6.19689	Sterimol/B3: 6.62327
Sterimol/B4: 7.41559	Sterimol/L: 16.9662

Surface and Volume Properties
Accessible surface: 701.507	Positive charged surface: 466.829	Negative charged surface: 234.677	Volume: 402.625
Hydrophobic surface: 550.463	Hydrophilic surface: 151.044

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.