MMsINC Database Search


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MMsINC code: MMs00289186

Type: Ionized
Formula: C₁₅H₂₅N₂O₄S+

SMILES:

S(=O)(=O)(NCCC[NH+]1CCOCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C15H24N2O4S/c1-2-21-14-4-6-15(7-5-14)22(18,19)16-8-3-9-17-10-12-20-13-11-17/h4-7,16H,2-3,8-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2624 kcal/mol

Physical Properties
Molecular Weight: 329.441 g/mol	logS: -1.9672	SlogP: -0.3312	Reactive groups: 0

Topological Properties
Globularity: 0.0600342	Sterimol/B1: 2.22429	Sterimol/B2: 3.02655	Sterimol/B3: 4.81337
Sterimol/B4: 8.31289	Sterimol/L: 18.0634

Surface and Volume Properties
Accessible surface: 611.194	Positive charged surface: 448.003	Negative charged surface: 163.191	Volume: 318
Hydrophobic surface: 459.463	Hydrophilic surface: 151.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00289185
ASINEX-ZINC03624019