MMsINC Database Search


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MMsINC code: MMs01388646

Type: Neutral
Formula: C₂₂H₂₈N₂O₅S₂

SMILES:

S(=O)(=O)(CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H28N2O5S2/c1-18-6-10-20(11-7-18)30(26,27)17-14-22(25)23-19-8-12-21(13-9-19)31(28,29)24-15-4-2-3-5-16-24/h6-13H,2-5,14-17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0889 kcal/mol

Physical Properties
Molecular Weight: 464.607 g/mol	logS: -4.74732	SlogP: 3.36222	Reactive groups: 0

Topological Properties
Globularity: 0.027825	Sterimol/B1: 2.38445	Sterimol/B2: 3.54546	Sterimol/B3: 4.57971
Sterimol/B4: 7.45343	Sterimol/L: 23.2335

Surface and Volume Properties
Accessible surface: 736.87	Positive charged surface: 438.461	Negative charged surface: 298.41	Volume: 420
Hydrophobic surface: 589.989	Hydrophilic surface: 146.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.