MMsINC Database Search


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MMsINC code: MMs02835318

Type: Neutral
Formula: C₂₃H₂₇NO₄S

SMILES:

S(=O)(=O)(\C(=C\c1cccc(OC)c1OCCCCCC)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C23H27NO4S/c1-4-5-6-7-15-28-23-19(9-8-10-22(23)27-3)16-21(17-24)29(25,26)20-13-11-18(2)12-14-20/h8-14,16H,4-7,15H2,1-3H3/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4153 kcal/mol

Physical Properties
Molecular Weight: 413.538 g/mol	logS: -6.89153	SlogP: 5.3011	Reactive groups: 0

Topological Properties
Globularity: 0.0511174	Sterimol/B1: 2.22341	Sterimol/B2: 3.79314	Sterimol/B3: 4.7666
Sterimol/B4: 11.099	Sterimol/L: 19.5025

Surface and Volume Properties
Accessible surface: 741.048	Positive charged surface: 474.604	Negative charged surface: 266.443	Volume: 406.75
Hydrophobic surface: 604.013	Hydrophilic surface: 137.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.