MMsINC Database Search


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MMsINC code: MMs03002045

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S+2

SMILES:

S(O)(=O)(=O)CCc1cc[n+](cc1)CC[n+]1ccccc1

InChI:

InChI=1/C14H17N2O3S/c17-20(18,19)13-6-14-4-9-16(10-5-14)12-11-15-7-2-1-3-8-15/h1-5,7-10H,6,11-13H2/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3785 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -0.45776	SlogP: 0.35917	Reactive groups: 0

Topological Properties
Globularity: 0.0262079	Sterimol/B1: 2.78454	Sterimol/B2: 3.22902	Sterimol/B3: 3.62277
Sterimol/B4: 3.62277	Sterimol/L: 18.588

Surface and Volume Properties
Accessible surface: 537.833	Positive charged surface: 349.206	Negative charged surface: 188.627	Volume: 270.75
Hydrophobic surface: 348.067	Hydrophilic surface: 189.766

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs03002046
PUBCHEM-ZINC03152912