MMsINC Database Search


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

MMsINC code: MMs00255641

Type: Neutral
Formula: C₁₀H₉NO₃S

SMILES:

S(O)(=O)(=O)c1cc(N)c2c(c1)cccc2

InChI:

InChI=1/C10H9NO3S/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10/h1-6H,11H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2233 kcal/mol

Physical Properties
Molecular Weight: 223.252 g/mol	logS: -3.03371	SlogP: 1.103	Reactive groups: 0

Topological Properties
Globularity: 0.0277258	Sterimol/B1: 2.72242	Sterimol/B2: 2.80819	Sterimol/B3: 2.86982
Sterimol/B4: 6.48689	Sterimol/L: 12.0201

Surface and Volume Properties
Accessible surface: 391.782	Positive charged surface: 178.966	Negative charged surface: 201.745	Volume: 187.5
Hydrophobic surface: 219.661	Hydrophilic surface: 172.121

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

MMs00255642
ASINEX-ZINC01669726