MMsINC Database Search


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MMsINC code: MMs01058235

Type: Neutral
Formula: C₂₀H₂₆N₆O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(Nc2ncnc3n4CCCCCc4nc23)cc1

InChI:

InChI=1/C20H26N6O2S/c1-3-25(4-2)29(27,28)16-11-9-15(10-12-16)23-19-18-20(22-14-21-19)26-13-7-5-6-8-17(26)24-18/h9-12,14H,3-8,13H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1416 kcal/mol

Physical Properties
Molecular Weight: 414.534 g/mol	logS: -4.48651	SlogP: 3.59317	Reactive groups: 0

Topological Properties
Globularity: 0.036544	Sterimol/B1: 2.50427	Sterimol/B2: 2.81403	Sterimol/B3: 4.9745
Sterimol/B4: 7.30895	Sterimol/L: 20.0176

Surface and Volume Properties
Accessible surface: 668.502	Positive charged surface: 479.086	Negative charged surface: 189.416	Volume: 384.25
Hydrophobic surface: 484.689	Hydrophilic surface: 183.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.