MMsINC Database Search


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MMsINC code: MMs01655230

Type: Neutral
Formula: C₂₂H₂₅NO₅S

SMILES:

s1c(ccc1CC(=O)N1CCOCC1)C(=O)COC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H25NO5S/c1-15(2)16-3-5-17(6-4-16)22(26)28-14-19(24)20-8-7-18(29-20)13-21(25)23-9-11-27-12-10-23/h3-8,15H,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.537 kcal/mol

Physical Properties
Molecular Weight: 415.51 g/mol	logS: -5.7229	SlogP: 3.31247	Reactive groups: 0

Topological Properties
Globularity: 0.0268047	Sterimol/B1: 2.27925	Sterimol/B2: 3.87541	Sterimol/B3: 4.97441
Sterimol/B4: 5.45935	Sterimol/L: 22.7899

Surface and Volume Properties
Accessible surface: 723.742	Positive charged surface: 473.828	Negative charged surface: 249.915	Volume: 393.125
Hydrophobic surface: 571.084	Hydrophilic surface: 152.658

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.