MMsINC Database Search


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MMsINC code: MMs01321539

Type: Neutral
Formula: C₂₀H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)NCC1CCCCC1

InChI:

InChI=1/C20H28N2O4S/c23-20(21-16-18-4-2-1-3-5-18)11-8-17-6-9-19(10-7-17)27(24,25)22-12-14-26-15-13-22/h6-11,18H,1-5,12-16H2,(H,21,23)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6305 kcal/mol

Physical Properties
Molecular Weight: 392.52 g/mol	logS: -4.41624	SlogP: 2.4172	Reactive groups: 0

Topological Properties
Globularity: 0.0308219	Sterimol/B1: 2.52824	Sterimol/B2: 3.55158	Sterimol/B3: 4.03951
Sterimol/B4: 7.10905	Sterimol/L: 21.0052

Surface and Volume Properties
Accessible surface: 679.969	Positive charged surface: 472.296	Negative charged surface: 207.673	Volume: 373.625
Hydrophobic surface: 569.178	Hydrophilic surface: 110.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.