MMsINC Database Search


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MMsINC code: MMs01431065

Type: Neutral
Formula: C₁₉H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCCCN2CCCC2=O)c(cc1)C

InChI:

InChI=1/C19H27N3O5S/c1-15-5-6-16(28(25,26)22-10-12-27-13-11-22)14-17(15)19(24)20-7-3-9-21-8-2-4-18(21)23/h5-6,14H,2-4,7-13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3231 kcal/mol

Physical Properties
Molecular Weight: 409.507 g/mol	logS: -2.71085	SlogP: 0.75822	Reactive groups: 0

Topological Properties
Globularity: 0.0507793	Sterimol/B1: 2.12567	Sterimol/B2: 2.61487	Sterimol/B3: 4.62474
Sterimol/B4: 10.7184	Sterimol/L: 17.3199

Surface and Volume Properties
Accessible surface: 689.585	Positive charged surface: 491.909	Negative charged surface: 197.676	Volume: 376.375
Hydrophobic surface: 550.52	Hydrophilic surface: 139.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.