MMsINC Database Search


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MMsINC code: MMs01089875

Type: Neutral
Formula: C₂₀H₂₀N₈S

SMILES:

S(c1nncn1C)c1nc(nc(n1)Nc1ccccc1C)Nc1ccccc1C

InChI:

InChI=1/C20H20N8S/c1-13-8-4-6-10-15(13)22-17-24-18(23-16-11-7-5-9-14(16)2)26-19(25-17)29-20-27-21-12-28(20)3/h4-12H,1-3H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8135 kcal/mol

Physical Properties
Molecular Weight: 404.502 g/mol	logS: -7.75651	SlogP: 4.61454	Reactive groups: 0

Topological Properties
Globularity: 0.0537283	Sterimol/B1: 2.94568	Sterimol/B2: 3.89182	Sterimol/B3: 5.6619
Sterimol/B4: 10.3626	Sterimol/L: 15.9077

Surface and Volume Properties
Accessible surface: 683.992	Positive charged surface: 436.006	Negative charged surface: 247.986	Volume: 379.375
Hydrophobic surface: 587.76	Hydrophilic surface: 96.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.