MMsINC Database Search


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

MMsINC code: MMs00842611

Type: Ionized
Formula: C₁₀H₁₀NO₄S-

SMILES:

S(CC(=O)[O-])c1ncccc1C(OCC)=O

InChI:

InChI=1/C10H11NO4S/c1-2-15-10(14)7-4-3-5-11-9(7)16-6-8(12)13/h3-5H,2,6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.268 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -2.42463	SlogP: 0.1003	Reactive groups: 0

Topological Properties
Globularity: 0.0966657	Sterimol/B1: 2.48197	Sterimol/B2: 4.3511	Sterimol/B3: 5.21167
Sterimol/B4: 6.30759	Sterimol/L: 11.4805

Surface and Volume Properties
Accessible surface: 447.253	Positive charged surface: 255.098	Negative charged surface: 192.155	Volume: 207.375
Hydrophobic surface: 265.83	Hydrophilic surface: 181.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00842610
CHEMDIV-ZINC00218531