MMsINC Database Search


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MMsINC code: MMs00187969

Type: Neutral
Formula: C₂₀H₁₈N₆O₂S₂

SMILES:

s1cc(nc1Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1)-c1cccnc1

InChI:

InChI=1/C20H18N6O2S2/c1-13-10-14(2)23-19(22-13)26-30(27,28)17-7-5-16(6-8-17)24-20-25-18(12-29-20)15-4-3-9-21-11-15/h3-12H,1-2H3,(H,24,25)(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5463 kcal/mol

Physical Properties
Molecular Weight: 438.536 g/mol	logS: -5.40683	SlogP: 4.15634	Reactive groups: 0

Topological Properties
Globularity: 0.0422098	Sterimol/B1: 2.3302	Sterimol/B2: 2.33882	Sterimol/B3: 5.83381
Sterimol/B4: 8.0802	Sterimol/L: 21.4187

Surface and Volume Properties
Accessible surface: 675.05	Positive charged surface: 392.238	Negative charged surface: 282.812	Volume: 382.25
Hydrophobic surface: 508.61	Hydrophilic surface: 166.44

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.