MMsINC Database Search


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MMsINC code: MMs01452297

Type: Neutral
Formula: C₂₂H₂₇NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(OCCOc2ccc(cc2)C)=O)c(cc1)C

InChI:

InChI=1/C22H27NO5S/c1-17-6-9-19(10-7-17)27-14-15-28-22(24)21-16-20(11-8-18(21)2)29(25,26)23-12-4-3-5-13-23/h6-11,16H,3-5,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1433 kcal/mol

Physical Properties
Molecular Weight: 417.526 g/mol	logS: -5.22688	SlogP: 3.71384	Reactive groups: 0

Topological Properties
Globularity: 0.0775762	Sterimol/B1: 3.84682	Sterimol/B2: 3.93254	Sterimol/B3: 4.10872
Sterimol/B4: 9.69324	Sterimol/L: 17.319

Surface and Volume Properties
Accessible surface: 717.733	Positive charged surface: 471.001	Negative charged surface: 246.732	Volume: 396.875
Hydrophobic surface: 635.285	Hydrophilic surface: 82.448

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.