MMsINC Database Search


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MMsINC code: MMs03185294

Type: Neutral
Formula: C₁₉H₁₄N₄O₂S

SMILES:

s1cc(nc1NC(=O)c1ncoc1-c1ccc(cc1)C)-c1ncccc1

InChI:

InChI=1/C19H14N4O2S/c1-12-5-7-13(8-6-12)17-16(21-11-25-17)18(24)23-19-22-15(10-26-19)14-4-2-3-9-20-14/h2-11H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8956 kcal/mol

Physical Properties
Molecular Weight: 362.413 g/mol	logS: -5.76863	SlogP: 4.42082	Reactive groups: 0

Topological Properties
Globularity: 0.0172901	Sterimol/B1: 2.19614	Sterimol/B2: 3.07593	Sterimol/B3: 3.14768
Sterimol/B4: 9.57165	Sterimol/L: 18.8978

Surface and Volume Properties
Accessible surface: 613.912	Positive charged surface: 380.805	Negative charged surface: 233.107	Volume: 329.125
Hydrophobic surface: 483.628	Hydrophilic surface: 130.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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.