MMsINC Database Search


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

MMsINC code: MMs01528364

Type: Neutral
Formula: C₁₀H₁₀NO₃S-

SMILES:

S(CC(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C10H11NO3S/c1-7(12)11-8-2-4-9(5-3-8)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)=36.9296 kcal/mol

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

Topological Properties
Globularity: 0.0174764	Sterimol/B1: 2.95021	Sterimol/B2: 2.9554	Sterimol/B3: 3.18302
Sterimol/B4: 4.52425	Sterimol/L: 15.3362

Surface and Volume Properties
Accessible surface: 434.611	Positive charged surface: 206.156	Negative charged surface: 228.454	Volume: 201.75
Hydrophobic surface: 252.608	Hydrophilic surface: 182.003

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:

Ions/Tautomers related molecules

MMs01528365
ENAMINE-ZINC03887068