MMsINC Database Search


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MMsINC code: MMs01456599

Type: Neutral
Formula: C₁₉H₂₄N₄O₄S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1

InChI:

InChI=1/C19H24N4O4S2/c24-28(25,17-6-2-1-3-7-17)23-14-12-21(13-15-23)19-9-8-18(16-20-19)29(26,27)22-10-4-5-11-22/h1-3,6-9,16H,4-5,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0195 kcal/mol

Physical Properties
Molecular Weight: 436.557 g/mol	logS: -2.68809	SlogP: 1.377	Reactive groups: 0

Topological Properties
Globularity: 0.0583344	Sterimol/B1: 2.68323	Sterimol/B2: 3.38709	Sterimol/B3: 5.41186
Sterimol/B4: 5.66898	Sterimol/L: 19.9322

Surface and Volume Properties
Accessible surface: 673.842	Positive charged surface: 433.121	Negative charged surface: 240.721	Volume: 383.5
Hydrophobic surface: 541.46	Hydrophilic surface: 132.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.