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MMsINC code: MMs02681585

Type: Neutral
Formula: C₁₆H₂₂N₄OS

SMILES:

S=C1Nc2ncccc2C(=O)N1CCCN1CCCCC1C

InChI:

InChI=1/C16H22N4OS/c1-12-6-2-3-9-19(12)10-5-11-20-15(21)13-7-4-8-17-14(13)18-16(20)22/h4,7-8,12H,2-3,5-6,9-11H2,1H3,(H,17,18,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0616 kcal/mol

Physical Properties
Molecular Weight: 318.445 g/mol	logS: -3.30101	SlogP: 2.4987	Reactive groups: 0

Topological Properties
Globularity: 0.0843474	Sterimol/B1: 1.9935	Sterimol/B2: 3.97052	Sterimol/B3: 4.2854
Sterimol/B4: 6.80105	Sterimol/L: 16.412

Surface and Volume Properties
Accessible surface: 557.233	Positive charged surface: 385.711	Negative charged surface: 171.522	Volume: 306.625
Hydrophobic surface: 395.7	Hydrophilic surface: 161.533

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

MMs02681586
PUBCHEM-ZINC00424574