MMsINC Database Search


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MMsINC code: MMs01135016

Type: Neutral
Formula: C₁₉H₂₆N₄OS

SMILES:

s1nc(nc1N1CCCC1C(=O)NCCCC)Cc1ccc(cc1)C

InChI:

InChI=1/C19H26N4OS/c1-3-4-11-20-18(24)16-6-5-12-23(16)19-21-17(22-25-19)13-15-9-7-14(2)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.368 kcal/mol

Physical Properties
Molecular Weight: 358.51 g/mol	logS: -5.12832	SlogP: 3.32239	Reactive groups: 0

Topological Properties
Globularity: 0.0415721	Sterimol/B1: 2.95814	Sterimol/B2: 3.48092	Sterimol/B3: 4.5506
Sterimol/B4: 6.55908	Sterimol/L: 21.4895

Surface and Volume Properties
Accessible surface: 676.041	Positive charged surface: 490.676	Negative charged surface: 185.365	Volume: 357.75
Hydrophobic surface: 574.9	Hydrophilic surface: 101.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.