MMsINC Database Search


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MMsINC code: MMs03624309

Type: Neutral
Formula: C₁₈H₁₄N₄O₂S

SMILES:

S(=O)(=O)(N)c1ccc(Nc2c3c(nc4ncccc24)cccc3)cc1

InChI:

InChI=1/C18H14N4O2S/c19-25(23,24)13-9-7-12(8-10-13)21-17-14-4-1-2-6-16(14)22-18-15(17)5-3-11-20-18/h1-11H,(H2,19,23,24)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8153 kcal/mol

Physical Properties
Molecular Weight: 350.402 g/mol	logS: -6.11851	SlogP: 3.174	Reactive groups: 0

Topological Properties
Globularity: 0.133807	Sterimol/B1: 2.5201	Sterimol/B2: 3.78008	Sterimol/B3: 4.61999
Sterimol/B4: 9.63923	Sterimol/L: 13.7275

Surface and Volume Properties
Accessible surface: 563.65	Positive charged surface: 309.751	Negative charged surface: 247.618	Volume: 308
Hydrophobic surface: 367.896	Hydrophilic surface: 195.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03624310
PUBCHEM-ZINC06229331