MMsINC Database Search


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MMsINC code: MMs01959954

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1cccc1C(=O)NC(c1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15N3OS/c23-19(16-11-6-12-24-16)22-17(13-7-2-1-3-8-13)18-20-14-9-4-5-10-15(14)21-18/h1-12,17H,(H,20,21)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1468 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -5.125	SlogP: 4.2393	Reactive groups: 0

Topological Properties
Globularity: 0.157871	Sterimol/B1: 2.47517	Sterimol/B2: 3.34273	Sterimol/B3: 4.53503
Sterimol/B4: 9.52942	Sterimol/L: 15.8022

Surface and Volume Properties
Accessible surface: 598.6	Positive charged surface: 297.554	Negative charged surface: 301.047	Volume: 312.625
Hydrophobic surface: 525.257	Hydrophilic surface: 73.343

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.