MMsINC Database Search


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MMsINC code: MMs00318402

Type: Ionized
Formula: C₁₄H₂₁N₂O₄S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H20N2O4S/c17-21(18,15-5-8-16-6-1-2-7-16)12-3-4-13-14(11-12)20-10-9-19-13/h3-4,11,15H,1-2,5-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8847 kcal/mol

Physical Properties
Molecular Weight: 313.398 g/mol	logS: -1.89834	SlogP: -0.5852	Reactive groups: 0

Topological Properties
Globularity: 0.0709619	Sterimol/B1: 2.86152	Sterimol/B2: 3.39372	Sterimol/B3: 4.47864
Sterimol/B4: 6.81184	Sterimol/L: 16.0917

Surface and Volume Properties
Accessible surface: 553.28	Positive charged surface: 413.64	Negative charged surface: 139.639	Volume: 287.625
Hydrophobic surface: 422.084	Hydrophilic surface: 131.196

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

search links for this molecule:

Parent related molecule:

MMs00318401
ASINEX-ZINC04216602