MMsINC Database Search


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

MMsINC code: MMs02816935

Type: Ionized
Formula: C₁₀H₁₀N₇O₂S₂-

SMILES:

S(N=Nc1ccc(S(=O)([O-])=[NH])cc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C10H10N7O2S2/c11-8-5-9(12)15-10(14-8)20-17-16-6-1-3-7(4-2-6)21(13,18)19/h1-5H,(H5-,11,12,13,14,15,18,19)/q-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.7359 kcal/mol

Physical Properties
Molecular Weight: 324.369 g/mol	logS: -4.20136	SlogP: 1.4036	Reactive groups: 0

Topological Properties
Globularity: 0.0296311	Sterimol/B1: 2.31641	Sterimol/B2: 2.43761	Sterimol/B3: 4.08362
Sterimol/B4: 6.34393	Sterimol/L: 17.6146

Surface and Volume Properties
Accessible surface: 548.421	Positive charged surface: 265.276	Negative charged surface: 283.145	Volume: 258.25
Hydrophobic surface: 255.293	Hydrophilic surface: 293.128

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

MMs02816934
PUBCHEM-ZINC01631340