MMsINC Database Search


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MMsINC code: MMs01370215

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

s1c2c(nc1COC(=O)CNC(=O)c1cc(OCC)c(OCC)cc1)cccc2

InChI:

InChI=1/C21H22N2O5S/c1-3-26-16-10-9-14(11-17(16)27-4-2)21(25)22-12-20(24)28-13-19-23-15-7-5-6-8-18(15)29-19/h5-11H,3-4,12-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1911 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -4.97919	SlogP: 3.8333	Reactive groups: 1

Topological Properties
Globularity: 0.0173045	Sterimol/B1: 2.57096	Sterimol/B2: 3.89931	Sterimol/B3: 4.0558
Sterimol/B4: 9.26544	Sterimol/L: 22.8021

Surface and Volume Properties
Accessible surface: 745.859	Positive charged surface: 466.211	Negative charged surface: 279.648	Volume: 383.5
Hydrophobic surface: 569.692	Hydrophilic surface: 176.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.