MMsINC Database Search


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

MMsINC code: MMs00755144

Type: Neutral
Formula: C₁₀H₈N₂O₄S

SMILES:

S1C(Nc2ccccc2C(O)=O)C(=O)NC1=O

InChI:

InChI=1/C10H8N2O4S/c13-7-8(17-10(16)12-7)11-6-4-2-1-3-5(6)9(14)15/h1-4,8,11H,(H,14,15)(H,12,13,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8616 kcal/mol

Physical Properties
Molecular Weight: 252.25 g/mol	logS: -2.78803	SlogP: 1.1058	Reactive groups: 0

Topological Properties
Globularity: 0.0824382	Sterimol/B1: 3.2936	Sterimol/B2: 3.42174	Sterimol/B3: 3.70488
Sterimol/B4: 6.47566	Sterimol/L: 11.5648

Surface and Volume Properties
Accessible surface: 411.625	Positive charged surface: 202.427	Negative charged surface: 209.198	Volume: 201.875
Hydrophobic surface: 155.607	Hydrophilic surface: 256.018

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00755145
CHEMBRIDGE-ZINC03866485