MMsINC Database Search


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MMsINC code: MMs01839746

Type: Neutral
Formula: C₂₂H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc2c(nc1Nc1ccc(cc1)C(=O)C)cccc2)c1ccccc1

InChI:

InChI=1/C22H18N4O3S/c1-15(27)16-11-13-17(14-12-16)23-21-22(25-20-10-6-5-9-19(20)24-21)26-30(28,29)18-7-3-2-4-8-18/h2-14H,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.34 kcal/mol

Physical Properties
Molecular Weight: 418.477 g/mol	logS: -4.90103	SlogP: 4.3768	Reactive groups: 0

Topological Properties
Globularity: 0.107687	Sterimol/B1: 3.0786	Sterimol/B2: 5.38279	Sterimol/B3: 5.93609
Sterimol/B4: 6.59997	Sterimol/L: 16.8729

Surface and Volume Properties
Accessible surface: 649.882	Positive charged surface: 334.555	Negative charged surface: 315.326	Volume: 372.25
Hydrophobic surface: 492.626	Hydrophilic surface: 157.256

Pharmacophoric Properties
Hydrogen bond donors: 2	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.