MMsINC Database Search


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MMsINC code: MMs00704343

Type: Neutral
Formula: C₂₀H₁₄N₆S

SMILES:

S(Cc1ccc(cc1)C#N)c1nnc(n1-c1ccccc1)-c1nccnc1

InChI:

InChI=1/C20H14N6S/c21-12-15-6-8-16(9-7-15)14-27-20-25-24-19(18-13-22-10-11-23-18)26(20)17-4-2-1-3-5-17/h1-11,13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.213 kcal/mol

Physical Properties
Molecular Weight: 370.44 g/mol	logS: -5.5814	SlogP: 4.15468	Reactive groups: 0

Topological Properties
Globularity: 0.0578936	Sterimol/B1: 2.52814	Sterimol/B2: 3.64212	Sterimol/B3: 3.65725
Sterimol/B4: 8.69967	Sterimol/L: 19.8372

Surface and Volume Properties
Accessible surface: 631.73	Positive charged surface: 380.76	Negative charged surface: 250.971	Volume: 344.625
Hydrophobic surface: 464.146	Hydrophilic surface: 167.584

Pharmacophoric Properties
Hydrogen bond donors: 0	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.