MMsINC Database Search


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

MMsINC code: MMs00062553

Type: Ionized
Formula: C₁₁H₁₂NO₃S-

SMILES:

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

InChI:

InChI=1/C11H13NO3S/c1-15-8-4-2-3-7(5-8)10-12-9(6-16-10)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)=56.9935 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.4535	SlogP: 0.2442	Reactive groups: 0

Topological Properties
Globularity: 0.0781369	Sterimol/B1: 2.56568	Sterimol/B2: 3.42503	Sterimol/B3: 3.83326
Sterimol/B4: 6.62938	Sterimol/L: 12.2427

Surface and Volume Properties
Accessible surface: 423.974	Positive charged surface: 245.585	Negative charged surface: 178.389	Volume: 215.625
Hydrophobic surface: 275.393	Hydrophilic surface: 148.581

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

MMs00062552
ASINEX-ZINC00040418