MMsINC Database Search


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MMsINC code: MMs03316451

Type: Ionized
Formula: C₁₄H₁₄NO₂S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)C(C)C

InChI:

InChI=1/C14H15NO2S/c1-8(2)10-4-6-11(7-5-10)13-15-9(3)12(18-13)14(16)17/h4-8H,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9363 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -5.14069	SlogP: 2.60542	Reactive groups: 0

Topological Properties
Globularity: 0.0423196	Sterimol/B1: 2.4227	Sterimol/B2: 3.63948	Sterimol/B3: 3.65592
Sterimol/B4: 6.1612	Sterimol/L: 15.5054

Surface and Volume Properties
Accessible surface: 487.322	Positive charged surface: 270.459	Negative charged surface: 216.862	Volume: 250.5
Hydrophobic surface: 350.697	Hydrophilic surface: 136.625

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

MMs03316450
PUBCHEM-ZINC05592373