MMsINC Database Search


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MMsINC code: MMs00886777

Type: Neutral
Formula: C₁₉H₁₂N₄O₂S

SMILES:

s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)Nc1ccccc1C#N

InChI:

InChI=1/C19H12N4O2S/c1-11-5-4-8-23-16(11)22-18-13(19(23)25)9-15(26-18)17(24)21-14-7-3-2-6-12(14)10-20/h2-9H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.655 kcal/mol

Physical Properties
Molecular Weight: 360.397 g/mol	logS: -5.46849	SlogP: 3.83148	Reactive groups: 0

Topological Properties
Globularity: 0.00850603	Sterimol/B1: 2.42169	Sterimol/B2: 3.0075	Sterimol/B3: 3.42677
Sterimol/B4: 7.06215	Sterimol/L: 18.4813

Surface and Volume Properties
Accessible surface: 586.265	Positive charged surface: 278.465	Negative charged surface: 307.8	Volume: 317.75
Hydrophobic surface: 431.856	Hydrophilic surface: 154.409

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.