MMsINC Database Search


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MMsINC code: MMs01053263

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

S(C(CC)C(=O)Nc1c(cccc1C)CC)c1[nH]c2cccnc2n1

InChI:

InChI=1/C19H22N4OS/c1-4-13-9-6-8-12(3)16(13)22-18(24)15(5-2)25-19-21-14-10-7-11-20-17(14)23-19/h6-11,15H,4-5H2,1-3H3,(H,22,24)(H,20,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9517 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -6.76821	SlogP: 4.33809	Reactive groups: 0

Topological Properties
Globularity: 0.1928	Sterimol/B1: 2.66672	Sterimol/B2: 3.2344	Sterimol/B3: 5.18614
Sterimol/B4: 9.41113	Sterimol/L: 13.7962

Surface and Volume Properties
Accessible surface: 582.998	Positive charged surface: 378.232	Negative charged surface: 204.766	Volume: 342.125
Hydrophobic surface: 459.949	Hydrophilic surface: 123.049

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.