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MMsINC code: MMs00247201

Type: Neutral
Formula: C₂₀H₂₃N₅O₂S

SMILES:

S(CC(=O)NC(C)(C)C)c1nnc(n1-c1cc(OC)ccc1)-c1ncccc1

InChI:

InChI=1/C20H23N5O2S/c1-20(2,3)22-17(26)13-28-19-24-23-18(16-10-5-6-11-21-16)25(19)14-8-7-9-15(12-14)27-4/h5-12H,13H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.671 kcal/mol

Physical Properties
Molecular Weight: 397.503 g/mol	logS: -5.92529	SlogP: 3.3447	Reactive groups: 0

Topological Properties
Globularity: 0.0446558	Sterimol/B1: 2.47648	Sterimol/B2: 5.1242	Sterimol/B3: 6.26343
Sterimol/B4: 7.03454	Sterimol/L: 18.7706

Surface and Volume Properties
Accessible surface: 674.871	Positive charged surface: 451.517	Negative charged surface: 223.354	Volume: 376.5
Hydrophobic surface: 512.709	Hydrophilic surface: 162.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.