MMsINC Database Search


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

MMsINC code: MMs03877378

Type: Ionized
Formula: C₁₀H₁₀NO₃S-

SMILES:

S(CC(=O)[O-])c1ccccc1NC(=O)C

InChI:

InChI=1/C10H11NO3S/c1-7(12)11-8-4-2-3-5-9(8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8089 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -2.87202	SlogP: 0.487	Reactive groups: 0

Topological Properties
Globularity: 0.0506953	Sterimol/B1: 2.85904	Sterimol/B2: 3.06707	Sterimol/B3: 3.23522
Sterimol/B4: 7.02137	Sterimol/L: 10.9421

Surface and Volume Properties
Accessible surface: 405.139	Positive charged surface: 203.581	Negative charged surface: 201.558	Volume: 200.625
Hydrophobic surface: 266.24	Hydrophilic surface: 138.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03877377
PUBCHEM-ZINC06857076