MMsINC Database Search


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

MMsINC code: MMs00755147

Type: Ionized
Formula: C₁₀H₇N₂O₄S-

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)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6567 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -3.04848	SlogP: -0.2289	Reactive groups: 0

Topological Properties
Globularity: 0.0779298	Sterimol/B1: 3.55511	Sterimol/B2: 3.67182	Sterimol/B3: 3.98904
Sterimol/B4: 5.75976	Sterimol/L: 12.3787

Surface and Volume Properties
Accessible surface: 416.174	Positive charged surface: 170.035	Negative charged surface: 246.14	Volume: 201.875
Hydrophobic surface: 163.249	Hydrophilic surface: 252.925

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00755146
CHEMBRIDGE-ZINC03866486