MMsINC Database Search


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MMsINC code: MMs00801128

Type: Neutral
Formula: C₁₉H₁₇N₅OS₂

SMILES:

s1c(nnc1SCc1[nH]c2c(n1)cccc2)NC(=O)CCc1ccccc1

InChI:

InChI=1/C19H17N5OS2/c25-17(11-10-13-6-2-1-3-7-13)22-18-23-24-19(27-18)26-12-16-20-14-8-4-5-9-15(14)21-16/h1-9H,10-12H2,(H,20,21)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5767 kcal/mol

Physical Properties
Molecular Weight: 395.511 g/mol	logS: -6.87903	SlogP: 4.54437	Reactive groups: 0

Topological Properties
Globularity: 0.0142746	Sterimol/B1: 2.7142	Sterimol/B2: 3.84372	Sterimol/B3: 4.06688
Sterimol/B4: 4.7398	Sterimol/L: 24.5051

Surface and Volume Properties
Accessible surface: 686.583	Positive charged surface: 363.364	Negative charged surface: 323.219	Volume: 356.375
Hydrophobic surface: 499.543	Hydrophilic surface: 187.04

Pharmacophoric Properties
Hydrogen bond donors: 3	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.