MMsINC Database Search


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MMsINC code: MMs00871690

Type: Neutral
Formula: C₂₂H₂₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1nn(c2nc3c(cc12)cccc3C)CCCC)c1ccc(cc1)C

InChI:

InChI=1/C22H24N4O2S/c1-4-5-13-26-22-19(14-17-8-6-7-16(3)20(17)23-22)21(24-26)25-29(27,28)18-11-9-15(2)10-12-18/h6-12,14H,4-5,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1729 kcal/mol

Physical Properties
Molecular Weight: 408.526 g/mol	logS: -7.0389	SlogP: 5.06864	Reactive groups: 0

Topological Properties
Globularity: 0.117008	Sterimol/B1: 2.54477	Sterimol/B2: 3.9355	Sterimol/B3: 5.34128
Sterimol/B4: 10.907	Sterimol/L: 16.6105

Surface and Volume Properties
Accessible surface: 665.547	Positive charged surface: 392.82	Negative charged surface: 262.891	Volume: 389.25
Hydrophobic surface: 542.159	Hydrophilic surface: 123.388

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.