MMsINC Database Search


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MMsINC code: MMs03107685

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc(NCc2ccccc2)c2c(n1)cccc2)C

InChI:

InChI=1/C22H20N4O2S/c1-29(27,28)26-18-11-7-10-17(14-18)21-24-20-13-6-5-12-19(20)22(25-21)23-15-16-8-3-2-4-9-16/h2-14,26H,15H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8915 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -6.53368	SlogP: 4.5468	Reactive groups: 0

Topological Properties
Globularity: 0.0514855	Sterimol/B1: 2.13749	Sterimol/B2: 4.50342	Sterimol/B3: 5.28845
Sterimol/B4: 8.20274	Sterimol/L: 19.4484

Surface and Volume Properties
Accessible surface: 676.776	Positive charged surface: 366.668	Negative charged surface: 299.719	Volume: 374.25
Hydrophobic surface: 543.796	Hydrophilic surface: 132.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.