MMsINC Database Search


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MMsINC code: MMs01024659

Type: Neutral
Formula: C₂₀H₁₉N₅OS

SMILES:

S(Cc1ccccc1)c1ncnc(Nc2cc3N(C)C(=O)N(c3cc2)C)c1

InChI:

InChI=1/C20H19N5OS/c1-24-16-9-8-15(10-17(16)25(2)20(24)26)23-18-11-19(22-13-21-18)27-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.504 kcal/mol

Physical Properties
Molecular Weight: 377.472 g/mol	logS: -5.32957	SlogP: 4.7849	Reactive groups: 0

Topological Properties
Globularity: 0.0239082	Sterimol/B1: 2.88049	Sterimol/B2: 3.77275	Sterimol/B3: 4.35933
Sterimol/B4: 5.63054	Sterimol/L: 21.1779

Surface and Volume Properties
Accessible surface: 657.892	Positive charged surface: 444.517	Negative charged surface: 213.375	Volume: 355.625
Hydrophobic surface: 509.15	Hydrophilic surface: 148.742

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.