MMsINC Database Search


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

MMsINC code: MMs00287342

Type: Ionized
Formula: C₁₂H₁₂NO₃S-

SMILES:

S(=O)(=O)([O-])c1c2c(cccc2N(C)C)ccc1

InChI:

InChI=1/C12H13NO3S/c1-13(2)10-7-3-5-9-6-4-8-11(12(9)10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5399 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.31176	SlogP: 1.8099	Reactive groups: 0

Topological Properties
Globularity: 0.160339	Sterimol/B1: 2.09204	Sterimol/B2: 5.08578	Sterimol/B3: 5.18021
Sterimol/B4: 5.86931	Sterimol/L: 10.894

Surface and Volume Properties
Accessible surface: 415.785	Positive charged surface: 232.718	Negative charged surface: 174.395	Volume: 222.25
Hydrophobic surface: 335.595	Hydrophilic surface: 80.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00287341
ASINEX-ZINC03159073