MMsINC Database Search


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MMsINC code: MMs00170793

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C22H28N2O4S/c1-17-12-14-24(15-13-17)22(25)16-28-20-8-10-21(11-9-20)29(26,27)23-18(2)19-6-4-3-5-7-19/h3-11,17-18,23H,12-16H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7638 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -4.7043	SlogP: 3.4589	Reactive groups: 0

Topological Properties
Globularity: 0.0821641	Sterimol/B1: 3.35467	Sterimol/B2: 3.70136	Sterimol/B3: 4.90179
Sterimol/B4: 7.69609	Sterimol/L: 17.9833

Surface and Volume Properties
Accessible surface: 712.184	Positive charged surface: 443.012	Negative charged surface: 269.172	Volume: 400.375
Hydrophobic surface: 559.485	Hydrophilic surface: 152.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.