MMsINC Database Search


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MMsINC code: MMs02750280

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C19H24N2O5S2/c1-19(2,3)21-28(25,26)17-11-9-16(10-12-17)20-18(22)14-27(23,24)13-15-7-5-4-6-8-15/h4-12,21H,13-14H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2018 kcal/mol

Physical Properties
Molecular Weight: 424.542 g/mol	logS: -4.28565	SlogP: 2.5833	Reactive groups: 0

Topological Properties
Globularity: 0.0416871	Sterimol/B1: 3.79664	Sterimol/B2: 3.90224	Sterimol/B3: 4.59132
Sterimol/B4: 4.65851	Sterimol/L: 21.0762

Surface and Volume Properties
Accessible surface: 673.003	Positive charged surface: 385.474	Negative charged surface: 287.528	Volume: 374.625
Hydrophobic surface: 465.881	Hydrophilic surface: 207.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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.