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MMsINC code: MMs00929274

Type: Tautomer
Formula: C₂₀H₁₆N₆S₂

SMILES:

S(Cc1ccc(cc1)CSc1[nH]c2cccnc2n1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C20H16N6S2/c1-3-15-17(21-9-1)25-19(23-15)27-11-13-5-7-14(8-6-13)12-28-20-24-16-4-2-10-22-18(16)26-20/h1-10H,11-12H2,(H,21,23,25)(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1541 kcal/mol

Physical Properties
Molecular Weight: 404.522 g/mol	logS: -8.9642	SlogP: 5.3466	Reactive groups: 0

Topological Properties
Globularity: 0.0145085	Sterimol/B1: 3.61751	Sterimol/B2: 3.61799	Sterimol/B3: 3.64595
Sterimol/B4: 3.91334	Sterimol/L: 24.7432

Surface and Volume Properties
Accessible surface: 690.665	Positive charged surface: 413.732	Negative charged surface: 276.933	Volume: 366.375
Hydrophobic surface: 465.897	Hydrophilic surface: 224.768

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00929272
CHEMDIV-ZINC04144071