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MMsINC code: MMs02466912

Type: Neutral
Formula: C₁₇H₁₆N₆O₃S

SMILES:

S(=O)(=O)(N)c1ccc(N=Nc2c(n(nc2C)C(=O)c2ccncc2)C)cc1

InChI:

InChI=1/C17H16N6O3S/c1-11-16(21-20-14-3-5-15(6-4-14)27(18,25)26)12(2)23(22-11)17(24)13-7-9-19-10-8-13/h3-10H,1-2H3,(H2,18,25,26)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7673 kcal/mol

Physical Properties
Molecular Weight: 384.42 g/mol	logS: -3.35819	SlogP: 2.64624	Reactive groups: 0

Topological Properties
Globularity: 0.0132548	Sterimol/B1: 2.19829	Sterimol/B2: 2.54246	Sterimol/B3: 3.39536
Sterimol/B4: 7.05091	Sterimol/L: 20.0203

Surface and Volume Properties
Accessible surface: 623.457	Positive charged surface: 368.105	Negative charged surface: 255.352	Volume: 331.875
Hydrophobic surface: 435.073	Hydrophilic surface: 188.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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

MMs02466913
NCID-ZINC05493463