MMsINC Database Search


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MMsINC code: MMs02794776

Type: Neutral
Formula: C₂₁H₁₈N₆O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(Nc2ncnc(c2)-c2ccccc2)cc1

InChI:

InChI=1/C21H18N6O2S/c1-15-11-12-22-21(25-15)27-30(28,29)18-9-7-17(8-10-18)26-20-13-19(23-14-24-20)16-5-3-2-4-6-16/h2-14H,1H3,(H,22,25,27)(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3846 kcal/mol

Physical Properties
Molecular Weight: 418.481 g/mol	logS: -6.09433	SlogP: 3.78642	Reactive groups: 0

Topological Properties
Globularity: 0.0773165	Sterimol/B1: 2.44107	Sterimol/B2: 2.81836	Sterimol/B3: 5.80754
Sterimol/B4: 8.65192	Sterimol/L: 19.803

Surface and Volume Properties
Accessible surface: 687.491	Positive charged surface: 402.303	Negative charged surface: 279.728	Volume: 375.875
Hydrophobic surface: 502.601	Hydrophilic surface: 184.89

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.