MMsINC Database Search


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MMsINC code: MMs00249856

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1

InChI:

InChI=1/C19H25N3O4S2/c23-27(24,21-14-11-17-9-12-20-13-10-17)18-5-7-19(8-6-18)28(25,26)22-15-3-1-2-4-16-22/h5-10,12-13,21H,1-4,11,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3049 kcal/mol

Physical Properties
Molecular Weight: 423.558 g/mol	logS: -2.66357	SlogP: 2.16727	Reactive groups: 0

Topological Properties
Globularity: 0.0617023	Sterimol/B1: 3.58145	Sterimol/B2: 3.58438	Sterimol/B3: 4.67338
Sterimol/B4: 7.24868	Sterimol/L: 18.5031

Surface and Volume Properties
Accessible surface: 663.001	Positive charged surface: 419.94	Negative charged surface: 243.06	Volume: 375.625
Hydrophobic surface: 516.298	Hydrophilic surface: 146.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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.