MMsINC Database Search


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MMsINC code: MMs00655284

Type: Neutral
Formula: C₂₁H₁₆N₆O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nnc(n1-c1ccccc1)-c1nccnc1

InChI:

InChI=1/C21H16N6O3S/c28-19(24-14-6-7-17-18(10-14)30-13-29-17)12-31-21-26-25-20(16-11-22-8-9-23-16)27(21)15-4-2-1-3-5-15/h1-11H,12-13H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.332 kcal/mol

Physical Properties
Molecular Weight: 432.464 g/mol	logS: -5.4141	SlogP: 3.1838	Reactive groups: 0

Topological Properties
Globularity: 0.0213245	Sterimol/B1: 2.49896	Sterimol/B2: 3.39987	Sterimol/B3: 3.65337
Sterimol/B4: 8.77268	Sterimol/L: 21.9773

Surface and Volume Properties
Accessible surface: 684.732	Positive charged surface: 449.857	Negative charged surface: 234.876	Volume: 377.625
Hydrophobic surface: 501.409	Hydrophilic surface: 183.323

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: 0

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Ions/Tautomers related molecules: no related molecules available.