MMsINC Database Search


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MMsINC code: MMs01655287

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

s1c(ccc1CC(=O)N1CCOCC1)C(=O)COC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C21H23NO5S/c1-14-3-4-15(2)17(11-14)21(25)27-13-18(23)19-6-5-16(28-19)12-20(24)22-7-9-26-10-8-22/h3-6,11H,7-10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.496 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -5.16638	SlogP: 2.80591	Reactive groups: 0

Topological Properties
Globularity: 0.0272204	Sterimol/B1: 3.26904	Sterimol/B2: 3.36841	Sterimol/B3: 3.84494
Sterimol/B4: 7.40423	Sterimol/L: 20.6953

Surface and Volume Properties
Accessible surface: 692.087	Positive charged surface: 453.891	Negative charged surface: 238.196	Volume: 374.875
Hydrophobic surface: 589.368	Hydrophilic surface: 102.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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.