MMsINC Database Search


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MMsINC code: MMs02409260

Type: Neutral
Formula: C₁₄H₁₃N₇O₂S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(N=Nc2ccc(nc2N)N)cc1

InChI:

InChI=1/C14H13N7O2S2/c15-12-6-5-11(13(16)18-12)20-19-9-1-3-10(4-2-9)25(22,23)21-14-17-7-8-24-14/h1-8H,(H,17,21)(H4,15,16,18)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0144 kcal/mol

Physical Properties
Molecular Weight: 375.437 g/mol	logS: -3.21703	SlogP: 2.9187	Reactive groups: 0

Topological Properties
Globularity: 0.051772	Sterimol/B1: 2.44095	Sterimol/B2: 3.53219	Sterimol/B3: 4.20774
Sterimol/B4: 7.76718	Sterimol/L: 16.8337

Surface and Volume Properties
Accessible surface: 581.244	Positive charged surface: 329.405	Negative charged surface: 251.839	Volume: 306.875
Hydrophobic surface: 314.813	Hydrophilic surface: 266.431

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.