MMsINC Database Search


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MMsINC code: MMs03543546

Type: Neutral
Formula: C₂₃H₁₇N₅O₂S

SMILES:

S(=O)(=O)(Nc1nc2c(nc1Nc1cc3c(nccc3)cc1)cccc2)c1ccccc1

InChI:

InChI=1/C23H17N5O2S/c29-31(30,18-8-2-1-3-9-18)28-23-22(26-20-10-4-5-11-21(20)27-23)25-17-12-13-19-16(15-17)7-6-14-24-19/h1-15H,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.208 kcal/mol

Physical Properties
Molecular Weight: 427.488 g/mol	logS: -5.1773	SlogP: 4.7224	Reactive groups: 0

Topological Properties
Globularity: 0.121218	Sterimol/B1: 2.39354	Sterimol/B2: 4.59414	Sterimol/B3: 6.6241
Sterimol/B4: 7.3001	Sterimol/L: 16.8696

Surface and Volume Properties
Accessible surface: 647.879	Positive charged surface: 346.905	Negative charged surface: 296.09	Volume: 378.375
Hydrophobic surface: 507.757	Hydrophilic surface: 140.122

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: 0

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Ions/Tautomers related molecules: no related molecules available.