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MMsINC code: MMs02681571

Type: Neutral
Formula: C₁₇H₂₄N₄OS

SMILES:

S=C1Nc2ncccc2C(=O)N1CCCN1CCCCC1CC

InChI:

InChI=1/C17H24N4OS/c1-2-13-7-3-4-10-20(13)11-6-12-21-16(22)14-8-5-9-18-15(14)19-17(21)23/h5,8-9,13H,2-4,6-7,10-12H2,1H3,(H,18,19,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0238 kcal/mol

Physical Properties
Molecular Weight: 332.472 g/mol	logS: -3.50278	SlogP: 2.8888	Reactive groups: 0

Topological Properties
Globularity: 0.0669529	Sterimol/B1: 2.63164	Sterimol/B2: 3.22607	Sterimol/B3: 4.46126
Sterimol/B4: 7.10937	Sterimol/L: 16.5783

Surface and Volume Properties
Accessible surface: 572.847	Positive charged surface: 394.942	Negative charged surface: 177.905	Volume: 321.5
Hydrophobic surface: 415.241	Hydrophilic surface: 157.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02681572
PUBCHEM-ZINC00424558