MMsINC Database Search


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MMsINC code: MMs01059328

Type: Neutral
Formula: C₁₉H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc2c(n(cc2)CC(=O)NCCOC)cc1

InChI:

InChI=1/C19H27N3O4S/c1-26-13-9-20-19(23)15-21-12-8-16-14-17(6-7-18(16)21)27(24,25)22-10-4-2-3-5-11-22/h6-8,12,14H,2-5,9-11,13,15H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6867 kcal/mol

Physical Properties
Molecular Weight: 393.508 g/mol	logS: -2.75348	SlogP: 2.235	Reactive groups: 0

Topological Properties
Globularity: 0.0336059	Sterimol/B1: 2.43141	Sterimol/B2: 2.71241	Sterimol/B3: 4.51359
Sterimol/B4: 8.54526	Sterimol/L: 19.9664

Surface and Volume Properties
Accessible surface: 666.841	Positive charged surface: 476.504	Negative charged surface: 185.098	Volume: 371.625
Hydrophobic surface: 556.365	Hydrophilic surface: 110.476

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.