MMsINC Database Search


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MMsINC code: MMs03264713

Type: Ionized
Formula: C₁₅H₁₀N₃O₄S-

SMILES:

S(=O)(=O)([O-])c1cc(N=Nc2ncccc2)c(O)c2c1cccc2

InChI:

InChI=1/C15H11N3O4S/c19-15-11-6-2-1-5-10(11)13(23(20,21)22)9-12(15)17-18-14-7-3-4-8-16-14/h1-9,19H,(H,20,21,22)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7191 kcal/mol

Physical Properties
Molecular Weight: 328.328 g/mol	logS: -3.96832	SlogP: 3.2599	Reactive groups: 0

Topological Properties
Globularity: 0.0101112	Sterimol/B1: 2.83133	Sterimol/B2: 3.25647	Sterimol/B3: 3.61292
Sterimol/B4: 7.02964	Sterimol/L: 16.0945

Surface and Volume Properties
Accessible surface: 518.347	Positive charged surface: 227.337	Negative charged surface: 281.112	Volume: 272.125
Hydrophobic surface: 369.602	Hydrophilic surface: 148.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03264712
PUBCHEM-ZINC05422295