MMsINC Database Search


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MMsINC code: MMs01328088

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

s1c2c(nc1CCCC(OCC(=O)NCc1ccc(OC)cc1)=O)cccc2

InChI:

InChI=1/C21H22N2O4S/c1-26-16-11-9-15(10-12-16)13-22-19(24)14-27-21(25)8-4-7-20-23-17-5-2-3-6-18(17)28-20/h2-3,5-6,9-12H,4,7-8,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2235 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.41955	SlogP: 3.75357	Reactive groups: 1

Topological Properties
Globularity: 0.0254548	Sterimol/B1: 2.18827	Sterimol/B2: 3.55103	Sterimol/B3: 4.13404
Sterimol/B4: 6.6822	Sterimol/L: 24.5106

Surface and Volume Properties
Accessible surface: 739.084	Positive charged surface: 472.843	Negative charged surface: 266.241	Volume: 373.125
Hydrophobic surface: 609.78	Hydrophilic surface: 129.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.