MMsINC Database Search


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MMsINC code: MMs01956176

Type: Neutral
Formula: C₂₁H₁₄N₆S

SMILES:

s1cc(c2c1ncnc2N\N=C\c1nc2c(nc1)cccc2)-c1ccccc1

InChI:

InChI=1/C21H14N6S/c1-2-6-14(7-3-1)16-12-28-21-19(16)20(23-13-24-21)27-25-11-15-10-22-17-8-4-5-9-18(17)26-15/h1-13H,(H,23,24,27)/b25-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.55 kcal/mol

Physical Properties
Molecular Weight: 382.451 g/mol	logS: -6.36446	SlogP: 4.7475	Reactive groups: 0

Topological Properties
Globularity: 0.0208411	Sterimol/B1: 2.43121	Sterimol/B2: 2.97816	Sterimol/B3: 3.05072
Sterimol/B4: 10.0287	Sterimol/L: 18.0511

Surface and Volume Properties
Accessible surface: 626.963	Positive charged surface: 355.718	Negative charged surface: 266.879	Volume: 349.75
Hydrophobic surface: 476.238	Hydrophilic surface: 150.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.