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MMsINC code: MMs00915184

Type: Neutral
Formula: C₁₇H₁₉N₅O₄S

SMILES:

S(CC(O)=O)c1nc2c(ncnc2N)n1CCOc1ccc(OCC)cc1

InChI:

InChI=1/C17H19N5O4S/c1-2-25-11-3-5-12(6-4-11)26-8-7-22-16-14(15(18)19-10-20-16)21-17(22)27-9-13(23)24/h3-6,10H,2,7-9H2,1H3,(H,23,24)(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9966 kcal/mol

Physical Properties
Molecular Weight: 389.436 g/mol	logS: -5.23938	SlogP: 2.3293	Reactive groups: 0

Topological Properties
Globularity: 0.110427	Sterimol/B1: 2.57096	Sterimol/B2: 6.78189	Sterimol/B3: 6.87657
Sterimol/B4: 7.00906	Sterimol/L: 17.4267

Surface and Volume Properties
Accessible surface: 676.955	Positive charged surface: 463.611	Negative charged surface: 213.344	Volume: 344.125
Hydrophobic surface: 361.473	Hydrophilic surface: 315.482

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00915185
CHEMDIV-ZINC03656496