MMsINC Database Search


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

MMsINC code: MMs02749798

Type: Neutral
Formula: C₁₁H₁₂N₄O₄S

SMILES:

S(=O)(=O)(N)c1c(n(nc1C)-c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C11H12N4O4S/c1-7-11(20(12,18)19)8(2)14(13-7)9-3-5-10(6-4-9)15(16)17/h3-6H,1-2H3,(H2,12,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4552 kcal/mol

Physical Properties
Molecular Weight: 296.307 g/mol	logS: -3.18241	SlogP: 1.04474	Reactive groups: 0

Topological Properties
Globularity: 0.0537338	Sterimol/B1: 2.19933	Sterimol/B2: 2.58978	Sterimol/B3: 3.66584
Sterimol/B4: 6.40182	Sterimol/L: 14.543

Surface and Volume Properties
Accessible surface: 476.853	Positive charged surface: 217.986	Negative charged surface: 258.866	Volume: 242.25
Hydrophobic surface: 262.93	Hydrophilic surface: 213.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02749799
PUBCHEM-ZINC00985383