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MMsINC code: MMs00250842

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

s1c(C(=O)Nc2cccnc2)c(nc1NC(=O)\C=C\c1ccccc1)C

InChI:

InChI=1/C19H16N4O2S/c1-13-17(18(25)22-15-8-5-11-20-12-15)26-19(21-13)23-16(24)10-9-14-6-3-2-4-7-14/h2-12H,1H3,(H,22,25)(H,21,23,24)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5013 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -4.51022	SlogP: 3.75072	Reactive groups: 0

Topological Properties
Globularity: 0.00660177	Sterimol/B1: 2.33808	Sterimol/B2: 2.59457	Sterimol/B3: 3.00765
Sterimol/B4: 8.29264	Sterimol/L: 21.3643

Surface and Volume Properties
Accessible surface: 635.643	Positive charged surface: 377.177	Negative charged surface: 258.466	Volume: 334.5
Hydrophobic surface: 512.098	Hydrophilic surface: 123.545

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.