MMsINC Database Search


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MMsINC code: MMs00731633

Type: Neutral
Formula: C₁₆H₁₆N₄O₅S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C16H16N4O5S/c1-2-23-15(22)10-6-18-16(20-14(10)17)26-7-13(21)19-9-3-4-11-12(5-9)25-8-24-11/h3-6H,2,7-8H2,1H3,(H,19,21)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8874 kcal/mol

Physical Properties
Molecular Weight: 376.393 g/mol	logS: -4.60349	SlogP: 1.695	Reactive groups: 0

Topological Properties
Globularity: 0.00922593	Sterimol/B1: 1.969	Sterimol/B2: 2.62509	Sterimol/B3: 2.85144
Sterimol/B4: 8.14445	Sterimol/L: 21.3719

Surface and Volume Properties
Accessible surface: 640.832	Positive charged surface: 442.743	Negative charged surface: 198.089	Volume: 321.375
Hydrophobic surface: 360.423	Hydrophilic surface: 280.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.