MMsINC Database Search


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MMsINC code: MMs00275984

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(OCCC)cc2)cc1

InChI:

InChI=1/C20H20N4O4S/c1-2-14-28-17-8-4-15(5-9-17)19(25)23-16-6-10-18(11-7-16)29(26,27)24-20-21-12-3-13-22-20/h3-13H,2,14H2,1H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.356 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -5.10067	SlogP: 3.3185	Reactive groups: 0

Topological Properties
Globularity: 0.019783	Sterimol/B1: 3.27194	Sterimol/B2: 3.66445	Sterimol/B3: 3.75107
Sterimol/B4: 7.13254	Sterimol/L: 20.9275

Surface and Volume Properties
Accessible surface: 685.749	Positive charged surface: 419.69	Negative charged surface: 266.059	Volume: 367.875
Hydrophobic surface: 504.828	Hydrophilic surface: 180.921

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.