MMsINC Database Search


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MMsINC code: MMs01421066

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

s1cc(nc1NC(=O)c1ccc(NC(=O)C)cc1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H16N4O2S/c1-12(25)22-14-8-6-13(7-9-14)19(26)24-20-23-18(11-27-20)16-10-21-17-5-3-2-4-15(16)17/h2-11,21H,1H3,(H,22,25)(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3698 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -5.72077	SlogP: 4.5021	Reactive groups: 0

Topological Properties
Globularity: 0.00322042	Sterimol/B1: 2.54194	Sterimol/B2: 2.55572	Sterimol/B3: 3.55953
Sterimol/B4: 7.47165	Sterimol/L: 19.7412

Surface and Volume Properties
Accessible surface: 632.11	Positive charged surface: 330.455	Negative charged surface: 290.774	Volume: 342.25
Hydrophobic surface: 468.354	Hydrophilic surface: 163.756

Pharmacophoric Properties
Hydrogen bond donors: 3	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.