MMsINC Database Search


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

MMsINC code: MMs02642279

Type: Ionized
Formula: C₁₂H₁₂NO₃S-

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C12H13NO3S/c1-8(14)13-10(12(15)16)7-17-11(13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,15,16)/p-1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5159 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.71012	SlogP: 0.4945	Reactive groups: 0

Topological Properties
Globularity: 0.263169	Sterimol/B1: 2.53345	Sterimol/B2: 3.41573	Sterimol/B3: 4.45959
Sterimol/B4: 6.40134	Sterimol/L: 11.065

Surface and Volume Properties
Accessible surface: 428.015	Positive charged surface: 218.203	Negative charged surface: 209.812	Volume: 226.125
Hydrophobic surface: 290.263	Hydrophilic surface: 137.752

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02642278
PUBCHEM-ZINC00224974