MMsINC Database Search


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MMsINC code: MMs00291517

Type: Ionized
Formula: C₁₁H₉N₄O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(Nc2ncccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C11H9N4O4S/c12-20(18,19)9-5-3-8(4-6-9)14-11-10(15(16)17)2-1-7-13-11/h1-7H,(H2-,12,13,14,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6853 kcal/mol

Physical Properties
Molecular Weight: 293.283 g/mol	logS: -3.09955	SlogP: 1.705	Reactive groups: 0

Topological Properties
Globularity: 0.0379081	Sterimol/B1: 2.85525	Sterimol/B2: 2.96942	Sterimol/B3: 3.53284
Sterimol/B4: 6.20567	Sterimol/L: 14.3668

Surface and Volume Properties
Accessible surface: 481.198	Positive charged surface: 200.375	Negative charged surface: 280.823	Volume: 234.25
Hydrophobic surface: 278.933	Hydrophilic surface: 202.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00291516
ASINEX-ZINC03880511