MMsINC Database Search


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MMsINC code: MMs00455450

Type: Neutral
Formula: C₁₈H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C(NC(=O)N)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H22N4O4S/c1-13(20-18(19)24)17(23)21-8-10-22(11-9-21)27(25,26)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12-13H,8-11H2,1H3,(H3,19,20,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9655 kcal/mol

Physical Properties
Molecular Weight: 390.464 g/mol	logS: -3.83873	SlogP: 0.7295	Reactive groups: 0

Topological Properties
Globularity: 0.10462	Sterimol/B1: 3.48491	Sterimol/B2: 4.16798	Sterimol/B3: 4.75593
Sterimol/B4: 6.13609	Sterimol/L: 17.2834

Surface and Volume Properties
Accessible surface: 622.358	Positive charged surface: 376.563	Negative charged surface: 236.634	Volume: 349.375
Hydrophobic surface: 398.556	Hydrophilic surface: 223.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.