MMsINC Database Search


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MMsINC code: MMs02045076

Type: Neutral
Formula: C₂₀H₁₆N₄S

SMILES:

S(C\C=C\c1ccccc1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C20H16N4S/c1-3-8-16(9-4-1)10-7-13-25-20-18-14-23-24(19(18)21-15-22-20)17-11-5-2-6-12-17/h1-12,14-15H,13H2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5414 kcal/mol

Physical Properties
Molecular Weight: 344.442 g/mol	logS: -6.65921	SlogP: 4.621	Reactive groups: 0

Topological Properties
Globularity: 0.0272928	Sterimol/B1: 3.45181	Sterimol/B2: 3.45795	Sterimol/B3: 3.74868
Sterimol/B4: 5.43385	Sterimol/L: 21.5037

Surface and Volume Properties
Accessible surface: 631.041	Positive charged surface: 362.849	Negative charged surface: 262.845	Volume: 332.375
Hydrophobic surface: 522.289	Hydrophilic surface: 108.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.