MMsINC Database Search


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MMsINC code: MMs02421084

Type: Ionized
Formula: C₁₁H₉N₄O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=NC2=CC=C(O)NC2=O)cc1

InChI:

InChI=1/C11H10N4O4S/c12-20(18,19)8-3-1-7(2-4-8)14-15-9-5-6-10(16)13-11(9)17/h1-6H,(H4,12,13,14,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2332 kcal/mol

Physical Properties
Molecular Weight: 293.283 g/mol	logS: -2.83346	SlogP: 1.155	Reactive groups: 0

Topological Properties
Globularity: 0.0185573	Sterimol/B1: 2.32978	Sterimol/B2: 2.47469	Sterimol/B3: 3.89261
Sterimol/B4: 5.58963	Sterimol/L: 16.2957

Surface and Volume Properties
Accessible surface: 490.119	Positive charged surface: 217.189	Negative charged surface: 272.93	Volume: 238
Hydrophobic surface: 265.037	Hydrophilic surface: 225.082

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs02421083
NCID-ZINC04972375