MMsINC Database Search


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MMsINC code: MMs03826281

Type: Neutral
Formula: C₁₆H₁₆N₆O₂S

SMILES:

S(=O)(=O)(Nc1cn(nc1)Cc1cc(ccc1)C#N)c1nc(n(c1)C)C

InChI:

InChI=1/C16H16N6O2S/c1-12-19-16(11-21(12)2)25(23,24)20-15-8-18-22(10-15)9-14-5-3-4-13(6-14)7-17/h3-6,8,10-11,20H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5525 kcal/mol

Physical Properties
Molecular Weight: 356.41 g/mol	logS: -2.29738	SlogP: 2.2714	Reactive groups: 0

Topological Properties
Globularity: 0.106719	Sterimol/B1: 3.31581	Sterimol/B2: 3.88887	Sterimol/B3: 4.10318
Sterimol/B4: 7.48862	Sterimol/L: 13.6433

Surface and Volume Properties
Accessible surface: 571.829	Positive charged surface: 357.57	Negative charged surface: 214.259	Volume: 318.5
Hydrophobic surface: 367.823	Hydrophilic surface: 204.006

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.