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MMsINC code: MMs02700280

Type: Neutral
Formula: C₁₅H₁₆N₆O₂S

SMILES:

S(=O)(=O)(N)c1ccc(-n2c(C)c(cc2C)\C=N\n2cnnc2)cc1

InChI:

InChI=1/C15H16N6O2S/c1-11-7-13(8-19-20-9-17-18-10-20)12(2)21(11)14-3-5-15(6-4-14)24(16,22)23/h3-10H,1-2H3,(H2,16,22,23)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1493 kcal/mol

Physical Properties
Molecular Weight: 344.399 g/mol	logS: -2.89901	SlogP: 1.21524	Reactive groups: 0

Topological Properties
Globularity: 0.0526455	Sterimol/B1: 2.27331	Sterimol/B2: 3.09028	Sterimol/B3: 3.59152
Sterimol/B4: 7.84071	Sterimol/L: 17.2716

Surface and Volume Properties
Accessible surface: 580.491	Positive charged surface: 339.452	Negative charged surface: 241.039	Volume: 306.875
Hydrophobic surface: 370.661	Hydrophilic surface: 209.83

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

MMs02700281
PUBCHEM-ZINC00532419