MMsINC Database Search


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MMsINC code: MMs01462526

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2c(cccc2CC)CC)c(cc1)C

InChI:

InChI=1/C22H28N2O4S/c1-4-17-7-6-8-18(5-2)21(17)23-22(25)20-15-19(10-9-16(20)3)29(26,27)24-11-13-28-14-12-24/h6-10,15H,4-5,11-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.58 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -5.38521	SlogP: 3.39296	Reactive groups: 0

Topological Properties
Globularity: 0.108992	Sterimol/B1: 2.31211	Sterimol/B2: 3.48725	Sterimol/B3: 4.95557
Sterimol/B4: 9.14106	Sterimol/L: 16.6658

Surface and Volume Properties
Accessible surface: 660.594	Positive charged surface: 429.645	Negative charged surface: 230.949	Volume: 398
Hydrophobic surface: 544.547	Hydrophilic surface: 116.047

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.