MMsINC Database Search


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MMsINC code: MMs02150672

Type: Neutral
Formula: C₂₁H₁₆N₈S

SMILES:

S(c1ncnc2n(ncc12)-c1ccccc1)c1nnc(n1CC=C)-c1ccncc1

InChI:

InChI=1/C21H16N8S/c1-2-12-28-18(15-8-10-22-11-9-15)26-27-21(28)30-20-17-13-25-29(19(17)23-14-24-20)16-6-4-3-5-7-16/h2-11,13-14H,1,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.315 kcal/mol

Physical Properties
Molecular Weight: 412.481 g/mol	logS: -7.22735	SlogP: 4.0726	Reactive groups: 0

Topological Properties
Globularity: 0.018765	Sterimol/B1: 2.097	Sterimol/B2: 2.43276	Sterimol/B3: 3.95343
Sterimol/B4: 8.63393	Sterimol/L: 20.5913

Surface and Volume Properties
Accessible surface: 669.414	Positive charged surface: 422.247	Negative charged surface: 242.271	Volume: 374.5
Hydrophobic surface: 506.885	Hydrophilic surface: 162.529

Pharmacophoric Properties
Hydrogen bond donors: 0	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.