MMsINC Database Search


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

MMsINC code: MMs00010851

Type: Ionized
Formula: C₁₀H₈NO₄S-

SMILES:

S(=O)(=O)([O-])c1c2c(c(N)cc1)c(O)ccc2

InChI:

InChI=1/C10H9NO4S/c11-7-4-5-9(16(13,14)15)6-2-1-3-8(12)10(6)7/h1-5,12H,11H2,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4211 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.74328	SlogP: 1.0317	Reactive groups: 0

Topological Properties
Globularity: 0.03727	Sterimol/B1: 2.54949	Sterimol/B2: 2.96028	Sterimol/B3: 3.13527
Sterimol/B4: 7.66262	Sterimol/L: 10.7942

Surface and Volume Properties
Accessible surface: 378.957	Positive charged surface: 163.948	Negative charged surface: 205.341	Volume: 190.75
Hydrophobic surface: 191.385	Hydrophilic surface: 187.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs00010850
ACROSORGANICS-ZINC01683638