MMsINC Database Search


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MMsINC code: MMs01859788

Type: Neutral
Formula: C₂₂H₁₇N₅O₂S₂

SMILES:

s1cccc1S(=O)(=O)c1c2nc3c(nc2n(\N=C\c2ccc(cc2)C)c1N)cccc3

InChI:

InChI=1/C22H17N5O2S2/c1-14-8-10-15(11-9-14)13-24-27-21(23)20(31(28,29)18-7-4-12-30-18)19-22(27)26-17-6-3-2-5-16(17)25-19/h2-13H,23H2,1H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.076 kcal/mol

Physical Properties
Molecular Weight: 447.543 g/mol	logS: -6.98917	SlogP: 4.25162	Reactive groups: 0

Topological Properties
Globularity: 0.0735517	Sterimol/B1: 3.14483	Sterimol/B2: 4.90263	Sterimol/B3: 6.08616
Sterimol/B4: 7.991	Sterimol/L: 17.8803

Surface and Volume Properties
Accessible surface: 702.858	Positive charged surface: 351.071	Negative charged surface: 351.787	Volume: 392.5
Hydrophobic surface: 565.912	Hydrophilic surface: 136.946

Pharmacophoric Properties
Hydrogen bond donors: 1	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.