MMsINC Database Search


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MMsINC code: MMs03002046

Type: Ionized
Formula: C₁₄H₁₇N₂O₃S+

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.03 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -0.52928	SlogP: 0.58227	Reactive groups: 0

Topological Properties
Globularity: 0.0275728	Sterimol/B1: 3.11371	Sterimol/B2: 3.12193	Sterimol/B3: 3.63546
Sterimol/B4: 3.63971	Sterimol/L: 18.0591

Surface and Volume Properties
Accessible surface: 535.477	Positive charged surface: 329.772	Negative charged surface: 205.705	Volume: 269.875
Hydrophobic surface: 351.533	Hydrophilic surface: 183.944

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

search links for this molecule:

Parent related molecule:

MMs03002045
PUBCHEM-ZINC03152912