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MMsINC code: MMs02409272

Type: Neutral
Formula: C₁₄H₁₂N₈O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(N=NC=2C(=O)NC(=O)NC=2N)cc1

InChI:

InChI=1/C14H12N8O4S/c15-11-10(12(23)19-14(24)18-11)21-20-8-2-4-9(5-3-8)27(25,26)22-13-16-6-1-7-17-13/h1-7H,(H,16,17,22)(H4,15,18,19,23,24)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.46695 kcal/mol

Physical Properties
Molecular Weight: 388.368 g/mol	logS: -3.55444	SlogP: 0.3283	Reactive groups: 0

Topological Properties
Globularity: 0.059337	Sterimol/B1: 2.54643	Sterimol/B2: 2.69933	Sterimol/B3: 4.91252
Sterimol/B4: 7.86745	Sterimol/L: 17.0903

Surface and Volume Properties
Accessible surface: 581.242	Positive charged surface: 348.02	Negative charged surface: 233.222	Volume: 307
Hydrophobic surface: 254.882	Hydrophilic surface: 326.36

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.