MMsINC Database Search


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MMsINC code: MMs01658678

Type: Neutral
Formula: C₁₉H₁₆N₄S

SMILES:

s1cc(c2c1ncnc2NCc1ncccc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H16N4S/c1-13-5-7-14(8-6-13)16-11-24-19-17(16)18(22-12-23-19)21-10-15-4-2-3-9-20-15/h2-9,11-12H,10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.732 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -6.22337	SlogP: 4.94022	Reactive groups: 0

Topological Properties
Globularity: 0.118393	Sterimol/B1: 2.46312	Sterimol/B2: 3.51271	Sterimol/B3: 3.6758
Sterimol/B4: 7.24821	Sterimol/L: 13.6747

Surface and Volume Properties
Accessible surface: 532.371	Positive charged surface: 326.119	Negative charged surface: 202.014	Volume: 317.625
Hydrophobic surface: 445.112	Hydrophilic surface: 87.259

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.