MMsINC Database Search


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MMsINC code: MMs03204379

Type: Neutral
Formula: C₁₃H₁₂N₄O₄S

SMILES:

S(Oc1ccc(cc1)-c1cc2n(C)c(nc2nc1)N)(O)(=O)=O

InChI:

InChI=1/C13H12N4O4S/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(5-3-8)21-22(18,19)20/h2-7H,1H3,(H2,14,15,16)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2384 kcal/mol

Physical Properties
Molecular Weight: 320.329 g/mol	logS: -4.60936	SlogP: 1.1926	Reactive groups: 0

Topological Properties
Globularity: 0.022193	Sterimol/B1: 1.97686	Sterimol/B2: 2.67481	Sterimol/B3: 3.37104
Sterimol/B4: 6.47766	Sterimol/L: 17.162

Surface and Volume Properties
Accessible surface: 508.35	Positive charged surface: 282.941	Negative charged surface: 214.338	Volume: 259.25
Hydrophobic surface: 254.485	Hydrophilic surface: 253.865

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03204380
PUBCHEM-ZINC05116665