MMsINC Database Search


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MMsINC code: MMs00408574

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(NCCC)c1cc(C)c(OCC(=O)NCc2cc3OCOc3cc2)cc1

InChI:

InChI=1/C20H24N2O6S/c1-3-8-22-29(24,25)16-5-7-17(14(2)9-16)26-12-20(23)21-11-15-4-6-18-19(10-15)28-13-27-18/h4-7,9-10,22H,3,8,11-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4366 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -3.85826	SlogP: 2.37362	Reactive groups: 0

Topological Properties
Globularity: 0.0561972	Sterimol/B1: 2.10425	Sterimol/B2: 3.08247	Sterimol/B3: 7.19709
Sterimol/B4: 7.21012	Sterimol/L: 21.2191

Surface and Volume Properties
Accessible surface: 727.327	Positive charged surface: 468.289	Negative charged surface: 259.038	Volume: 379.375
Hydrophobic surface: 508.506	Hydrophilic surface: 218.821

Pharmacophoric Properties
Hydrogen bond donors: 2	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.