MMsINC Database Search


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

MMsINC code: MMs02311171

Type: Ionized
Formula: C₁₂H₁₆N₃O₅S-

SMILES:

S(=O)(=O)(NC(CCC(=O)NN)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C12H17N3O5S/c1-8-2-4-9(5-3-8)21(19,20)15-10(12(17)18)6-7-11(16)14-13/h2-5,10,15H,6-7,13H2,1H3,(H,14,16)(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1058 kcal/mol

Physical Properties
Molecular Weight: 314.342 g/mol	logS: -2.29525	SlogP: -1.83808	Reactive groups: 0

Topological Properties
Globularity: 0.174039	Sterimol/B1: 3.36294	Sterimol/B2: 4.15232	Sterimol/B3: 4.233
Sterimol/B4: 7.01104	Sterimol/L: 12.8891

Surface and Volume Properties
Accessible surface: 497.352	Positive charged surface: 256.843	Negative charged surface: 240.508	Volume: 269.875
Hydrophobic surface: 227.389	Hydrophilic surface: 269.963

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02311170
NCID-ZINC01675885