MMsINC Database Search


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MMsINC code: MMs02530215

Type: Neutral
Formula: C₂₂H₂₄N₂O₆S

SMILES:

S(=O)(=O)(CCC(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1)c1ccc(OC)cc1

InChI:

InChI=1/C22H24N2O6S/c1-30-18-7-9-19(10-8-18)31(28,29)14-12-20(25)23-15-21(26)24(22(27)16-23)13-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0015 kcal/mol

Physical Properties
Molecular Weight: 444.508 g/mol	logS: -3.95655	SlogP: 1.29907	Reactive groups: 0

Topological Properties
Globularity: 0.0354669	Sterimol/B1: 3.15163	Sterimol/B2: 4.01629	Sterimol/B3: 4.74711
Sterimol/B4: 4.97817	Sterimol/L: 24.332

Surface and Volume Properties
Accessible surface: 732.466	Positive charged surface: 439.483	Negative charged surface: 292.983	Volume: 399.125
Hydrophobic surface: 554.786	Hydrophilic surface: 177.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.