MMsINC Database Search


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MMsINC code: MMs01471128

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1ccccc1C(=O)NC1CC1)c1ncnc2c1cccc2

InChI:

InChI=1/C20H18N4O2S/c25-18(11-27-20-15-6-2-3-7-16(15)21-12-22-20)24-17-8-4-1-5-14(17)19(26)23-13-9-10-13/h1-8,12-13H,9-11H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6791 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -6.16202	SlogP: 3.2528	Reactive groups: 0

Topological Properties
Globularity: 0.0188198	Sterimol/B1: 2.36444	Sterimol/B2: 3.92388	Sterimol/B3: 5.40293
Sterimol/B4: 6.14839	Sterimol/L: 19.3005

Surface and Volume Properties
Accessible surface: 658.048	Positive charged surface: 392.471	Negative charged surface: 260.042	Volume: 353.125
Hydrophobic surface: 455.474	Hydrophilic surface: 202.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.