MMsINC Database Search


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MMsINC code: MMs02899070

Type: Ionized
Formula: C₁₄H₁₀N₃O₄S-

SMILES:

S(=O)(=O)([O-])c1cc(Nc2ncnc3c2cccc3)c(O)cc1

InChI:

InChI=1/C14H11N3O4S/c18-13-6-5-9(22(19,20)21)7-12(13)17-14-10-3-1-2-4-11(10)15-8-16-14/h1-8,18H,(H,15,16,17)(H,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5492 kcal/mol

Physical Properties
Molecular Weight: 316.317 g/mol	logS: -3.82564	SlogP: 1.9831	Reactive groups: 0

Topological Properties
Globularity: 0.0609197	Sterimol/B1: 2.69522	Sterimol/B2: 3.49934	Sterimol/B3: 4.21473
Sterimol/B4: 6.25589	Sterimol/L: 14.4866

Surface and Volume Properties
Accessible surface: 503.409	Positive charged surface: 238.743	Negative charged surface: 259.77	Volume: 261.125
Hydrophobic surface: 273.946	Hydrophilic surface: 229.463

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

MMs02899069
PUBCHEM-ZINC02548144