MMsINC Database Search


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MMsINC code: MMs03567904

Type: Neutral
Formula: C₂₃H₂₇NO₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)\C=C\c1ccccc1OCC

InChI:

InChI=1/C23H27NO4S/c1-2-28-23-10-6-5-9-20(23)13-16-22(25)19-11-14-21(15-12-19)29(26,27)24-17-7-3-4-8-18-24/h5-6,9-16H,2-4,7-8,17-18H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.534 kcal/mol

Physical Properties
Molecular Weight: 413.538 g/mol	logS: -5.21058	SlogP: 4.5461	Reactive groups: 1

Topological Properties
Globularity: 0.0259919	Sterimol/B1: 2.13856	Sterimol/B2: 2.8383	Sterimol/B3: 4.70637
Sterimol/B4: 8.00629	Sterimol/L: 21.2207

Surface and Volume Properties
Accessible surface: 701.887	Positive charged surface: 426.18	Negative charged surface: 275.707	Volume: 396.375
Hydrophobic surface: 594.613	Hydrophilic surface: 107.274

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.