MMsINC Database Search


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MMsINC code: MMs00389605

Type: Ionized
Formula: C₁₁H₈N₃O₆S-

SMILES:

S(=O)(=O)([O-])c1ccc(N\N=C\c2oc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C11H9N3O6S/c15-14(16)11-6-3-9(20-11)7-12-13-8-1-4-10(5-2-8)21(17,18)19/h1-7,13H,(H,17,18,19)/p-1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2551 kcal/mol

Physical Properties
Molecular Weight: 310.266 g/mol	logS: -3.98156	SlogP: 1.5379	Reactive groups: 0

Topological Properties
Globularity: 0.00644566	Sterimol/B1: 2.56932	Sterimol/B2: 2.58713	Sterimol/B3: 3.19178
Sterimol/B4: 6.53768	Sterimol/L: 16.2961

Surface and Volume Properties
Accessible surface: 509.708	Positive charged surface: 195.175	Negative charged surface: 314.533	Volume: 238.875
Hydrophobic surface: 242.647	Hydrophilic surface: 267.061

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:

MMs00389604
ASINEX-ZINC04866023