MMsINC Database Search


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MMsINC code: MMs01053259

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

S(C(CC)C(=O)Nc1c(cc(cc1C)C)C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C19H22N4OS/c1-5-15(25-19-21-14-7-6-8-20-17(14)23-19)18(24)22-16-12(3)9-11(2)10-13(16)4/h6-10,15H,5H2,1-4H3,(H,22,24)(H,20,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9627 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -6.72691	SlogP: 4.39256	Reactive groups: 0

Topological Properties
Globularity: 0.147094	Sterimol/B1: 2.50796	Sterimol/B2: 3.75261	Sterimol/B3: 4.63264
Sterimol/B4: 10.6599	Sterimol/L: 15.0453

Surface and Volume Properties
Accessible surface: 610.519	Positive charged surface: 394.295	Negative charged surface: 216.224	Volume: 343.5
Hydrophobic surface: 486.302	Hydrophilic surface: 124.217

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.