MMsINC Database Search


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MMsINC code: MMs03199385

Type: Neutral
Formula: C₁₇H₂₂N₄O₂S

SMILES:

s1ccnc1NC(=O)CN(C(=O)c1cccnc1)CCCCCC

InChI:

InChI=1/C17H22N4O2S/c1-2-3-4-5-10-21(16(23)14-7-6-8-18-12-14)13-15(22)20-17-19-9-11-24-17/h6-9,11-12H,2-5,10,13H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3371 kcal/mol

Physical Properties
Molecular Weight: 346.455 g/mol	logS: -3.70932	SlogP: 3.1993	Reactive groups: 0

Topological Properties
Globularity: 0.0518326	Sterimol/B1: 2.59774	Sterimol/B2: 4.093	Sterimol/B3: 5.25213
Sterimol/B4: 7.15631	Sterimol/L: 17.1072

Surface and Volume Properties
Accessible surface: 616.198	Positive charged surface: 430.493	Negative charged surface: 185.704	Volume: 333.5
Hydrophobic surface: 489.387	Hydrophilic surface: 126.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.