MMsINC Database Search


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MMsINC code: MMs03424562

Type: Neutral
Formula: C₁₈H₂₂N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)CCC(OCC)=O)cc1

InChI:

InChI=1/C18H22N4O5S/c1-4-27-17(24)10-9-16(23)21-14-5-7-15(8-6-14)28(25,26)22-18-19-12(2)11-13(3)20-18/h5-8,11H,4,9-10H2,1-3H3,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4818 kcal/mol

Physical Properties
Molecular Weight: 406.463 g/mol	logS: -3.87941	SlogP: 2.17604	Reactive groups: 1

Topological Properties
Globularity: 0.036767	Sterimol/B1: 3.93349	Sterimol/B2: 4.56975	Sterimol/B3: 4.72097
Sterimol/B4: 5.68043	Sterimol/L: 22.2721

Surface and Volume Properties
Accessible surface: 685.333	Positive charged surface: 431.808	Negative charged surface: 253.526	Volume: 360.375
Hydrophobic surface: 468.79	Hydrophilic surface: 216.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.