MMsINC Database Search


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MMsINC code: MMs00431479

Type: Neutral
Formula: C₂₀H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCCCC1)C1CCCCC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C20H28N2O5S/c23-19(21-13-5-2-6-14-21)15-22(17-7-3-1-4-8-17)28(26,27)18-11-9-16(10-12-18)20(24)25/h9-12,17H,1-8,13-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2112 kcal/mol

Physical Properties
Molecular Weight: 408.519 g/mol	logS: -3.55971	SlogP: 2.7207	Reactive groups: 0

Topological Properties
Globularity: 0.126335	Sterimol/B1: 4.29043	Sterimol/B2: 4.30134	Sterimol/B3: 4.76343
Sterimol/B4: 6.56492	Sterimol/L: 16.8417

Surface and Volume Properties
Accessible surface: 640.308	Positive charged surface: 427.968	Negative charged surface: 212.341	Volume: 377.25
Hydrophobic surface: 482.168	Hydrophilic surface: 158.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00431480
ASINEX-ZINC05002169