MMsINC Database Search


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MMsINC code: MMs01811391

Type: Neutral
Formula: C₂₀H₂₆N₄O₄S

SMILES:

S=C(Nc1nc(cc(n1)C)C)NC(=O)c1cc(OCC)c(OCC)c(OCC)c1

InChI:

InChI=1/C20H26N4O4S/c1-6-26-15-10-14(11-16(27-7-2)17(15)28-8-3)18(25)23-20(29)24-19-21-12(4)9-13(5)22-19/h9-11H,6-8H2,1-5H3,(H2,21,22,23,24,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.768 kcal/mol

Physical Properties
Molecular Weight: 418.518 g/mol	logS: -6.08251	SlogP: 3.41634	Reactive groups: 0

Topological Properties
Globularity: 0.013606	Sterimol/B1: 2.50877	Sterimol/B2: 2.52196	Sterimol/B3: 3.27571
Sterimol/B4: 11.4748	Sterimol/L: 19.7526

Surface and Volume Properties
Accessible surface: 747.226	Positive charged surface: 518.056	Negative charged surface: 229.17	Volume: 396
Hydrophobic surface: 536.824	Hydrophilic surface: 210.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.