MMsINC Database Search


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MMsINC code: MMs02743141

Type: Neutral
Formula: C₂₂H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(S(=O)(=O)NC(c2ccc(OC)cc2)c2ccccc2)cc1

InChI:

InChI=1/C22H24N2O5S2/c1-24(2)31(27,28)21-15-13-20(14-16-21)30(25,26)23-22(17-7-5-4-6-8-17)18-9-11-19(29-3)12-10-18/h4-16,22-23H,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3302 kcal/mol

Physical Properties
Molecular Weight: 460.575 g/mol	logS: -4.7226	SlogP: 3.1089	Reactive groups: 0

Topological Properties
Globularity: 0.112097	Sterimol/B1: 3.01125	Sterimol/B2: 5.54472	Sterimol/B3: 6.35392
Sterimol/B4: 7.83643	Sterimol/L: 16.4921

Surface and Volume Properties
Accessible surface: 703.36	Positive charged surface: 423.359	Negative charged surface: 280.002	Volume: 413
Hydrophobic surface: 575.634	Hydrophilic surface: 127.726

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