MMsINC Database Search


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MMsINC code: MMs02294513

Type: Ionized
Formula: C₁₃H₁₅N₂O₂S+

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C[NH3+]

InChI:

InChI=1/C13H14N2O2S/c14-10-11-6-8-13(9-7-11)18(16,17)15-12-4-2-1-3-5-12/h1-9,15H,10,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0241 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -2.68725	SlogP: 1.4957	Reactive groups: 0

Topological Properties
Globularity: 0.181328	Sterimol/B1: 2.54799	Sterimol/B2: 3.6621	Sterimol/B3: 4.05989
Sterimol/B4: 7.87138	Sterimol/L: 12.4136

Surface and Volume Properties
Accessible surface: 473.111	Positive charged surface: 294.489	Negative charged surface: 178.622	Volume: 245.5
Hydrophobic surface: 309.929	Hydrophilic surface: 163.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02294512
NCID-ZINC01655994