MMsINC Database Search


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MMsINC code: MMs01657344

Type: Neutral
Formula: C₂₁H₂₀N₂O₅S

SMILES:

s1c(ccc1CC(=O)N1CCOCC1)C(=O)COC(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C21H20N2O5S/c24-18(13-28-21(26)17-11-14-3-1-2-4-16(14)22-17)19-6-5-15(29-19)12-20(25)23-7-9-27-10-8-23/h1-6,11,22H,7-10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2111 kcal/mol

Physical Properties
Molecular Weight: 412.466 g/mol	logS: -4.66136	SlogP: 2.67037	Reactive groups: 0

Topological Properties
Globularity: 0.0233535	Sterimol/B1: 3.25922	Sterimol/B2: 3.52866	Sterimol/B3: 3.71714
Sterimol/B4: 6.20119	Sterimol/L: 22.3853

Surface and Volume Properties
Accessible surface: 698.374	Positive charged surface: 425.708	Negative charged surface: 267.101	Volume: 370.125
Hydrophobic surface: 553.044	Hydrophilic surface: 145.33

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.