MMsINC Database Search


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MMsINC code: MMs01655499

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

s1c(ccc1CC(=O)N1CCOCC1)C(=O)COC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H23NO5S/c1-14-3-4-16(11-15(14)2)21(25)27-13-18(23)19-6-5-17(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)=106.85 kcal/mol

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

Topological Properties
Globularity: 0.023889	Sterimol/B1: 3.40678	Sterimol/B2: 3.84726	Sterimol/B3: 4.95428
Sterimol/B4: 5.13746	Sterimol/L: 21.511

Surface and Volume Properties
Accessible surface: 696.867	Positive charged surface: 444.08	Negative charged surface: 252.787	Volume: 376
Hydrophobic surface: 581.544	Hydrophilic surface: 115.323

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.