MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00096989

Type: Ionized
Formula: C₁₁H₁₂NO₂S-

SMILES:

S1CC(NC1c1cc(ccc1)C)C(=O)[O-]

InChI:

InChI=1/C11H13NO2S/c1-7-3-2-4-8(5-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0185 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -2.87704	SlogP: 0.54402	Reactive groups: 0

Topological Properties
Globularity: 0.0781738	Sterimol/B1: 2.32526	Sterimol/B2: 3.63793	Sterimol/B3: 3.75521
Sterimol/B4: 5.79609	Sterimol/L: 12.8574

Surface and Volume Properties
Accessible surface: 416.036	Positive charged surface: 228.217	Negative charged surface: 187.819	Volume: 205.875
Hydrophobic surface: 280.918	Hydrophilic surface: 135.118

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

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:

MMs00096988
ASINEX-ZINC00240226