MMsINC Database Search


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MMsINC code: MMs00356420

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)N\N=C\c1n(ccc1)C

InChI:

InChI=1/C20H18N4O2S/c1-24-11-5-9-16(24)14-21-23-20(26)18(13-17-10-6-12-27-17)22-19(25)15-7-3-2-4-8-15/h2-14H,1H3,(H,22,25)(H,23,26)/b18-13+,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.53 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -4.34681	SlogP: 3.367	Reactive groups: 0

Topological Properties
Globularity: 0.0717646	Sterimol/B1: 1.969	Sterimol/B2: 3.52299	Sterimol/B3: 5.99264
Sterimol/B4: 10.175	Sterimol/L: 16.9231

Surface and Volume Properties
Accessible surface: 664.595	Positive charged surface: 369.085	Negative charged surface: 295.51	Volume: 354.625
Hydrophobic surface: 555.436	Hydrophilic surface: 109.159

Pharmacophoric Properties
Hydrogen bond donors: 2	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.