MMsINC Database Search


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MMsINC code: MMs03680785

Type: Neutral
Formula: C₁₉H₂₄N₆OS

SMILES:

S(CC(=O)NC(CC)C)c1nc-2nnc(c-2c(n1-c1ccccc1C)N)C

InChI:

InChI=1/C19H24N6OS/c1-5-12(3)21-15(26)10-27-19-22-18-16(13(4)23-24-18)17(20)25(19)14-9-7-6-8-11(14)2/h6-9,12H,5,10,20H2,1-4H3,(H,21,26)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.548 kcal/mol

Physical Properties
Molecular Weight: 384.508 g/mol	logS: -6.21073	SlogP: 2.97294	Reactive groups: 0

Topological Properties
Globularity: 0.0918139	Sterimol/B1: 2.77595	Sterimol/B2: 5.25524	Sterimol/B3: 5.60491
Sterimol/B4: 7.75505	Sterimol/L: 16.482

Surface and Volume Properties
Accessible surface: 657.122	Positive charged surface: 456.093	Negative charged surface: 196.337	Volume: 368
Hydrophobic surface: 519.419	Hydrophilic surface: 137.703

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.