MMsINC Database Search


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

MMsINC code: MMs00264231

Type: Neutral
Formula: C₁₀H₉NO₃S

SMILES:

S(O)(=O)(=O)c1cc(N)cc2c1cccc2

InChI:

InChI=1/C10H9NO3S/c11-8-5-7-3-1-2-4-9(7)10(6-8)15(12,13)14/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)=42.2527 kcal/mol

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

Topological Properties
Globularity: 0.0281253	Sterimol/B1: 2.43802	Sterimol/B2: 3.3579	Sterimol/B3: 4.85692
Sterimol/B4: 5.0203	Sterimol/L: 10.3848

Surface and Volume Properties
Accessible surface: 388.274	Positive charged surface: 183.821	Negative charged surface: 193.382	Volume: 184.5
Hydrophobic surface: 216.696	Hydrophilic surface: 171.578

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

MMs00264232
ASINEX-ZINC02143424