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MMsINC code: MMs03963691

Type: Neutral
Formula: C₂₃H₃₁N₃O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)CCC(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H31N3O3S/c1-19(2)24-30(28,29)22-11-8-20(9-12-22)10-13-23(27)26-16-14-25(15-17-26)18-21-6-4-3-5-7-21/h3-9,11-12,19,24H,10,13-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9345 kcal/mol

Physical Properties
Molecular Weight: 429.585 g/mol	logS: -3.67544	SlogP: 2.91667	Reactive groups: 0

Topological Properties
Globularity: 0.0410846	Sterimol/B1: 2.68848	Sterimol/B2: 4.83997	Sterimol/B3: 5.16669
Sterimol/B4: 6.06167	Sterimol/L: 21.4881

Surface and Volume Properties
Accessible surface: 734.74	Positive charged surface: 484.848	Negative charged surface: 249.892	Volume: 420
Hydrophobic surface: 579.286	Hydrophilic surface: 155.454

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

MMs03963692
VITASM-ZINC04741035