MMsINC Database Search


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MMsINC code: MMs01053275

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

S(C(CC)C(=O)N(CC)c1cc(ccc1)C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C19H22N4OS/c1-4-16(25-19-21-15-10-7-11-20-17(15)22-19)18(24)23(5-2)14-9-6-8-13(3)12-14/h6-12,16H,4-5H2,1-3H3,(H,20,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.102 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -6.62719	SlogP: 4.19012	Reactive groups: 0

Topological Properties
Globularity: 0.0655246	Sterimol/B1: 2.38346	Sterimol/B2: 4.73888	Sterimol/B3: 5.39644
Sterimol/B4: 5.57604	Sterimol/L: 18.4079

Surface and Volume Properties
Accessible surface: 610.397	Positive charged surface: 375.721	Negative charged surface: 234.677	Volume: 343
Hydrophobic surface: 465.586	Hydrophilic surface: 144.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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.