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MMsINC code: MMs01804366

Type: Neutral
Formula: C₁₇H₁₄N₆O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(N2C(=NNC2=S)c2n[nH]c(c2)-c2ccccc2)cc1

InChI:

InChI=1/C17H14N6O2S2/c18-27(24,25)13-8-6-12(7-9-13)23-16(21-22-17(23)26)15-10-14(19-20-15)11-4-2-1-3-5-11/h1-10H,(H,19,20)(H,22,26)(H2,18,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1647 kcal/mol

Physical Properties
Molecular Weight: 398.471 g/mol	logS: -6.09708	SlogP: 1.7804	Reactive groups: 0

Topological Properties
Globularity: 0.0386699	Sterimol/B1: 3.57672	Sterimol/B2: 3.68245	Sterimol/B3: 3.69941
Sterimol/B4: 8.01995	Sterimol/L: 17.6522

Surface and Volume Properties
Accessible surface: 625.253	Positive charged surface: 305.456	Negative charged surface: 319.797	Volume: 336
Hydrophobic surface: 312.954	Hydrophilic surface: 312.299

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

MMs01804367
IBS-ZINC02212216