MMsINC Database Search


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MMsINC code: MMs02798633

Type: Neutral
Formula: C₁₅H₁₆N₈O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccn1)c1ccc(-n2nnnc2)cc1

InChI:

InChI=1/C15H16N8O2S/c24-26(25,14-4-2-13(3-5-14)23-12-18-19-20-23)22-10-8-21(9-11-22)15-16-6-1-7-17-15/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2013 kcal/mol

Physical Properties
Molecular Weight: 372.413 g/mol	logS: -2.34208	SlogP: -0.0368	Reactive groups: 0

Topological Properties
Globularity: 0.162218	Sterimol/B1: 2.4311	Sterimol/B2: 3.75591	Sterimol/B3: 3.77386
Sterimol/B4: 8.53203	Sterimol/L: 14.6408

Surface and Volume Properties
Accessible surface: 576.341	Positive charged surface: 349.419	Negative charged surface: 192.56	Volume: 316.375
Hydrophobic surface: 436.661	Hydrophilic surface: 139.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.