MMsINC Database Search


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MMsINC code: MMs01689878

Type: Neutral
Formula: C₁₉H₁₄N₄O₃S

SMILES:

s1cc(nc1)-c1nc2c(n1CC(=O)Nc1cc3OCOc3cc1)cccc2

InChI:

InChI=1/C19H14N4O3S/c24-18(21-12-5-6-16-17(7-12)26-11-25-16)8-23-15-4-2-1-3-13(15)22-19(23)14-9-27-10-20-14/h1-7,9-10H,8,11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6448 kcal/mol

Physical Properties
Molecular Weight: 378.412 g/mol	logS: -5.17421	SlogP: 3.7936	Reactive groups: 0

Topological Properties
Globularity: 0.0899579	Sterimol/B1: 2.81111	Sterimol/B2: 3.54071	Sterimol/B3: 4.32205
Sterimol/B4: 10.2978	Sterimol/L: 16.2506

Surface and Volume Properties
Accessible surface: 611.576	Positive charged surface: 358.082	Negative charged surface: 253.494	Volume: 331.75
Hydrophobic surface: 471.121	Hydrophilic surface: 140.455

Pharmacophoric Properties
Hydrogen bond donors: 1	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.