MMsINC Database Search


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MMsINC code: MMs03049719

Type: Ionized
Formula: C₁₄H₁₆NO₂S+

SMILES:

s1c(ccc1C)C1[NH2+]CCc2c1cc(O)c(O)c2

InChI:

InChI=1/C14H15NO2S/c1-8-2-3-13(18-8)14-10-7-12(17)11(16)6-9(10)4-5-15-14/h2-3,6-7,14-17H,4-5H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2881 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.44892	SlogP: 1.77209	Reactive groups: 0

Topological Properties
Globularity: 0.151361	Sterimol/B1: 2.14482	Sterimol/B2: 4.40766	Sterimol/B3: 5.49277
Sterimol/B4: 6.26821	Sterimol/L: 12.9367

Surface and Volume Properties
Accessible surface: 471.35	Positive charged surface: 306.228	Negative charged surface: 165.122	Volume: 247.875
Hydrophobic surface: 348.159	Hydrophilic surface: 123.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03049718
PUBCHEM-ZINC03702929