MMsINC Database Search


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MMsINC code: MMs00408598

Type: Ionized
Formula: C₁₉H₃₀N₃O₆S+

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C)c(OCC(=O)NCC[NH+]2CCOCC2)cc1

InChI:

InChI=1/C19H29N3O6S/c1-16-14-17(29(24,25)22-8-12-27-13-9-22)2-3-18(16)28-15-19(23)20-4-5-21-6-10-26-11-7-21/h2-3,14H,4-13,15H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2652 kcal/mol

Physical Properties
Molecular Weight: 428.53 g/mol	logS: -2.13832	SlogP: -1.57398	Reactive groups: 0

Topological Properties
Globularity: 0.0561889	Sterimol/B1: 2.39643	Sterimol/B2: 3.36445	Sterimol/B3: 5.45031
Sterimol/B4: 6.24996	Sterimol/L: 20.4301

Surface and Volume Properties
Accessible surface: 711.32	Positive charged surface: 539.191	Negative charged surface: 172.129	Volume: 398.375
Hydrophobic surface: 546.459	Hydrophilic surface: 164.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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: 0

search links for this molecule:

Parent related molecule:

MMs00408597
ASINEX-ZINC04944022