MMsINC Database Search


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

MMsINC code: MMs00129837

Type: Ionized
Formula: C₁₂H₁₅N₂O₄S-

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C12H16N2O4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8,13H2,(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6273 kcal/mol

Physical Properties
Molecular Weight: 283.328 g/mol	logS: -1.58447	SlogP: -0.5806	Reactive groups: 0

Topological Properties
Globularity: 0.161737	Sterimol/B1: 3.57377	Sterimol/B2: 3.71709	Sterimol/B3: 4.64523
Sterimol/B4: 5.40546	Sterimol/L: 13.2419

Surface and Volume Properties
Accessible surface: 471.945	Positive charged surface: 268.349	Negative charged surface: 203.597	Volume: 246.75
Hydrophobic surface: 262.841	Hydrophilic surface: 209.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00129836
ASINEX-ZINC00412916