MMsINC Database Search


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MMsINC code: MMs01858586

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1nc2c(nc1NCc1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H18N4O2S2/c1-14-8-10-15(11-9-14)13-21-19-20(23-17-6-3-2-5-16(17)22-19)24-28(25,26)18-7-4-12-27-18/h2-12H,13H2,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8819 kcal/mol

Physical Properties
Molecular Weight: 410.522 g/mol	logS: -4.97173	SlogP: 4.67902	Reactive groups: 0

Topological Properties
Globularity: 0.0777483	Sterimol/B1: 3.58702	Sterimol/B2: 4.70436	Sterimol/B3: 5.42044
Sterimol/B4: 7.26074	Sterimol/L: 16.7231

Surface and Volume Properties
Accessible surface: 665.792	Positive charged surface: 349.77	Negative charged surface: 316.022	Volume: 366.625
Hydrophobic surface: 540.611	Hydrophilic surface: 125.181

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.