MMsINC Database Search


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MMsINC code: MMs01703217

Type: Neutral
Formula: C₂₁H₂₀N₂O₅S

SMILES:

s1c2c(nc1C(N(C(=O)COC(=O)c1cc3OCCOc3cc1)C)C)cccc2

InChI:

InChI=1/C21H20N2O5S/c1-13(20-22-15-5-3-4-6-18(15)29-20)23(2)19(24)12-28-21(25)14-7-8-16-17(11-14)27-10-9-26-16/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.789 kcal/mol

Physical Properties
Molecular Weight: 412.466 g/mol	logS: -4.69483	SlogP: 3.5394	Reactive groups: 0

Topological Properties
Globularity: 0.0538252	Sterimol/B1: 2.14761	Sterimol/B2: 2.36542	Sterimol/B3: 5.61819
Sterimol/B4: 8.16999	Sterimol/L: 20.5073

Surface and Volume Properties
Accessible surface: 681.062	Positive charged surface: 431.932	Negative charged surface: 249.13	Volume: 369.25
Hydrophobic surface: 549.163	Hydrophilic surface: 131.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.