MMsINC Database Search


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MMsINC code: MMs01026295

Type: Ionized
Formula: C₁₄H₁₄NO₂S-

SMILES:

s1c(ccc1C(=O)[O-])CNc1cc(ccc1C)C

InChI:

InChI=1/C14H15NO2S/c1-9-3-4-10(2)12(7-9)15-8-11-5-6-13(18-11)14(16)17/h3-7,15H,8H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3031 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.77307	SlogP: 2.60694	Reactive groups: 0

Topological Properties
Globularity: 0.0563301	Sterimol/B1: 2.28546	Sterimol/B2: 3.84025	Sterimol/B3: 3.92556
Sterimol/B4: 7.28401	Sterimol/L: 15.5644

Surface and Volume Properties
Accessible surface: 502.403	Positive charged surface: 252.752	Negative charged surface: 249.651	Volume: 249.25
Hydrophobic surface: 401.813	Hydrophilic surface: 100.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01026294
CHEMDIV-ZINC06797811