MMsINC Database Search


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MMsINC code: MMs02179135

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S₂

SMILES:

S(=O)(=O)(N(C)c1cc(N(S(=O)(=O)c2ccc(cc2)C)C)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O4S2/c1-17-8-12-21(13-9-17)29(25,26)23(3)19-6-5-7-20(16-19)24(4)30(27,28)22-14-10-18(2)11-15-22/h5-16H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.059 kcal/mol

Physical Properties
Molecular Weight: 444.576 g/mol	logS: -5.80756	SlogP: 3.95364	Reactive groups: 0

Topological Properties
Globularity: 0.0756605	Sterimol/B1: 2.37627	Sterimol/B2: 2.56792	Sterimol/B3: 5.18164
Sterimol/B4: 8.30344	Sterimol/L: 18.3042

Surface and Volume Properties
Accessible surface: 689.813	Positive charged surface: 378.093	Negative charged surface: 311.72	Volume: 401
Hydrophobic surface: 580.876	Hydrophilic surface: 108.937

Pharmacophoric Properties
Hydrogen bond donors: 0	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.