MMsINC Database Search


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MMsINC code: MMs01521482

Type: Neutral
Formula: C₂₃H₂₀N₂O₅S₂

SMILES:

s1c2c(nc1COC(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3OC)cc1)cccc2

InChI:

InChI=1/C23H20N2O5S2/c1-25(19-8-4-5-9-20(19)29-2)32(27,28)17-13-11-16(12-14-17)23(26)30-15-22-24-18-7-3-6-10-21(18)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)=109.102 kcal/mol

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

Topological Properties
Globularity: 0.0695622	Sterimol/B1: 2.36502	Sterimol/B2: 3.63995	Sterimol/B3: 5.02128
Sterimol/B4: 7.49883	Sterimol/L: 21.1689

Surface and Volume Properties
Accessible surface: 714.646	Positive charged surface: 410.302	Negative charged surface: 304.344	Volume: 413.875
Hydrophobic surface: 597.538	Hydrophilic surface: 117.108

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.