MMsINC Database Search


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

MMsINC code: MMs02749799

Type: Ionized
Formula: C₁₁H₁₁N₄O₄S-

SMILES:

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

InChI:

InChI=1/C11H11N4O4S/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,(H-,12,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.347 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -3.2068	SlogP: 1.36894	Reactive groups: 0

Topological Properties
Globularity: 0.042738	Sterimol/B1: 2.43206	Sterimol/B2: 3.16159	Sterimol/B3: 3.23414
Sterimol/B4: 6.60041	Sterimol/L: 14.8051

Surface and Volume Properties
Accessible surface: 467.081	Positive charged surface: 191.383	Negative charged surface: 275.698	Volume: 241.5
Hydrophobic surface: 281.684	Hydrophilic surface: 185.397

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

MMs02749798
PUBCHEM-ZINC00985383