MMsINC Database Search


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MMsINC code: MMs02316138

Type: Ionized
Formula: C₁₂H₁₂N₃O₄S₂-

SMILES:

S(=O)(=O)(c1cc(S(=O)([O-])=[NH])c(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C12H12N3O4S2/c13-8-1-3-9(4-2-8)20(16,17)10-5-6-11(14)12(7-10)21(15,18)19/h1-7H,13-14H2,(H-,15,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0591 kcal/mol

Physical Properties
Molecular Weight: 326.377 g/mol	logS: -3.04219	SlogP: 0.6554	Reactive groups: 0

Topological Properties
Globularity: 0.144327	Sterimol/B1: 3.61101	Sterimol/B2: 3.86849	Sterimol/B3: 4.53429
Sterimol/B4: 5.8455	Sterimol/L: 13.4339

Surface and Volume Properties
Accessible surface: 504.659	Positive charged surface: 237.982	Negative charged surface: 266.677	Volume: 260.5
Hydrophobic surface: 238.821	Hydrophilic surface: 265.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs02316137
NCID-ZINC01682367