MMsINC Database Search


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MMsINC code: MMs00375756

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S+2

SMILES:

S(O)(=O)(=O)CCc1[n+](cccc1)CC[n+]1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2551 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -0.61068	SlogP: 0.35917	Reactive groups: 0

Topological Properties
Globularity: 0.0798688	Sterimol/B1: 3.03102	Sterimol/B2: 3.1286	Sterimol/B3: 5.73155
Sterimol/B4: 6.34628	Sterimol/L: 13.6755

Surface and Volume Properties
Accessible surface: 502.196	Positive charged surface: 313.731	Negative charged surface: 188.465	Volume: 273.375
Hydrophobic surface: 344.923	Hydrophilic surface: 157.273

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

MMs00375757
ASINEX-ZINC04832789