MMsINC Database Search


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MMsINC code: MMs01454074

Type: Neutral
Formula: C₂₂H₂₇NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(OCc2ccccc2OCC)=O)c(cc1)C

InChI:

InChI=1/C22H27NO5S/c1-3-27-21-10-6-5-9-18(21)16-28-22(24)20-15-19(12-11-17(20)2)29(25,26)23-13-7-4-8-14-23/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2411 kcal/mol

Physical Properties
Molecular Weight: 417.526 g/mol	logS: -5.05373	SlogP: 4.19172	Reactive groups: 0

Topological Properties
Globularity: 0.0393203	Sterimol/B1: 2.95863	Sterimol/B2: 4.79996	Sterimol/B3: 6.36384
Sterimol/B4: 6.45629	Sterimol/L: 19.1326

Surface and Volume Properties
Accessible surface: 707.341	Positive charged surface: 456.195	Negative charged surface: 251.146	Volume: 394.125
Hydrophobic surface: 599.045	Hydrophilic surface: 108.296

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.