MMsINC Database Search


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MMsINC code: MMs01838622

Type: Neutral
Formula: C₂₀H₁₄N₆O₂S₂

SMILES:

s1cccc1S(=O)(=O)c1c2nc3c(nc2n(\N=C\c2ccncc2)c1N)cccc3

InChI:

InChI=1/C20H14N6O2S2/c21-19-18(30(27,28)16-6-3-11-29-16)17-20(25-15-5-2-1-4-14(15)24-17)26(19)23-12-13-7-9-22-10-8-13/h1-12H,21H2/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.277 kcal/mol

Physical Properties
Molecular Weight: 434.504 g/mol	logS: -5.25711	SlogP: 3.3382	Reactive groups: 0

Topological Properties
Globularity: 0.136732	Sterimol/B1: 3.00329	Sterimol/B2: 3.99091	Sterimol/B3: 4.75034
Sterimol/B4: 11.4794	Sterimol/L: 15.2824

Surface and Volume Properties
Accessible surface: 666.016	Positive charged surface: 356.952	Negative charged surface: 309.064	Volume: 372.125
Hydrophobic surface: 513.847	Hydrophilic surface: 152.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.