MMsINC Database Search


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MMsINC code: MMs01263148

Type: Neutral
Formula: C₂₃H₂₀N₂O₅S₂

SMILES:

s1c2c(nc1COC(=O)c1cc(S(=O)(=O)N(C)c3ccc(OC)cc3)ccc1)cccc2

InChI:

InChI=1/C23H20N2O5S2/c1-25(17-10-12-18(29-2)13-11-17)32(27,28)19-7-5-6-16(14-19)23(26)30-15-22-24-20-8-3-4-9-21(20)31-22/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.177 kcal/mol

Physical Properties
Molecular Weight: 468.554 g/mol	logS: -5.83924	SlogP: 4.7534	Reactive groups: 0

Topological Properties
Globularity: 0.0404179	Sterimol/B1: 2.48997	Sterimol/B2: 2.98438	Sterimol/B3: 5.35251
Sterimol/B4: 8.42651	Sterimol/L: 21.224

Surface and Volume Properties
Accessible surface: 745.309	Positive charged surface: 425.283	Negative charged surface: 320.026	Volume: 413.375
Hydrophobic surface: 612.049	Hydrophilic surface: 133.26

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.