MMsINC Database Search


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

MMsINC code: MMs03204380

Type: Ionized
Formula: C₁₃H₁₁N₄O₄S-

SMILES:

S(Oc1ccc(cc1)-c1cc2n(C)c(nc2nc1)N)(=O)(=O)[O-]

InChI:

InChI=1/C13H12N4O4S/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(5-3-8)21-22(18,19)20/h2-7H,1H3,(H2,14,15,16)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0176 kcal/mol

Physical Properties
Molecular Weight: 319.321 g/mol	logS: -4.68088	SlogP: 1.4157	Reactive groups: 0

Topological Properties
Globularity: 0.0382634	Sterimol/B1: 2.06786	Sterimol/B2: 2.70714	Sterimol/B3: 4.05009
Sterimol/B4: 6.00809	Sterimol/L: 17.381

Surface and Volume Properties
Accessible surface: 514.923	Positive charged surface: 271.351	Negative charged surface: 239.419	Volume: 261.375
Hydrophobic surface: 260.576	Hydrophilic surface: 254.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03204379
PUBCHEM-ZINC05116665