MMsINC Database Search


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MMsINC code: MMs00132346

Type: Neutral
Formula: C₁₉H₁₆N₄OS

SMILES:

S(CC=1NC(=O)c2c(N=1)cccc2)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C19H16N4OS/c1-23-16(13-7-3-2-4-8-13)11-20-19(23)25-12-17-21-15-10-6-5-9-14(15)18(24)22-17/h2-11H,12H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.685 kcal/mol

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -6.50234	SlogP: 4.012	Reactive groups: 0

Topological Properties
Globularity: 0.00516838	Sterimol/B1: 2.3374	Sterimol/B2: 2.60243	Sterimol/B3: 2.87598
Sterimol/B4: 6.35734	Sterimol/L: 19.8481

Surface and Volume Properties
Accessible surface: 595.826	Positive charged surface: 366.485	Negative charged surface: 229.341	Volume: 324.875
Hydrophobic surface: 466.791	Hydrophilic surface: 129.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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.