MMsINC Database Search


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MMsINC code: MMs01508499

Type: Neutral
Formula: C₂₂H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(Oc2cc3c(cc2)cccc3)=O)c(cc1)C

InChI:

InChI=1/C22H21NO5S/c1-16-6-9-20(29(25,26)23-10-12-27-13-11-23)15-21(16)22(24)28-19-8-7-17-4-2-3-5-18(17)14-19/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.058 kcal/mol

Physical Properties
Molecular Weight: 411.478 g/mol	logS: -6.05578	SlogP: 3.38832	Reactive groups: 0

Topological Properties
Globularity: 0.063073	Sterimol/B1: 2.14157	Sterimol/B2: 2.34963	Sterimol/B3: 5.4134
Sterimol/B4: 9.57501	Sterimol/L: 18.6456

Surface and Volume Properties
Accessible surface: 660.096	Positive charged surface: 398.878	Negative charged surface: 250.35	Volume: 372.625
Hydrophobic surface: 575.23	Hydrophilic surface: 84.866

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.