MMsINC Database Search


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MMsINC code: MMs01390385

Type: Ionized
Formula: C₁₇H₂₇N₂O₅S+

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C17H26N2O5S/c1-3-18(4-2)9-14-24-17(20)15-5-7-16(8-6-15)25(21,22)19-10-12-23-13-11-19/h5-8H,3-4,9-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9231 kcal/mol

Physical Properties
Molecular Weight: 371.478 g/mol	logS: -2.49957	SlogP: -0.211	Reactive groups: 0

Topological Properties
Globularity: 0.100597	Sterimol/B1: 2.46654	Sterimol/B2: 2.6282	Sterimol/B3: 6.50458
Sterimol/B4: 7.0514	Sterimol/L: 16.4282

Surface and Volume Properties
Accessible surface: 629.616	Positive charged surface: 444.767	Negative charged surface: 184.849	Volume: 353.75
Hydrophobic surface: 456.87	Hydrophilic surface: 172.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1

search links for this molecule:

Parent related molecule:

MMs01390384
ENAMINE-ZINC03352324