MMsINC Database Search


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MMsINC code: MMs00247313

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₃

SMILES:

s1cccc1CNS(=O)(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1

InChI:

InChI=1/C16H20N2O4S3/c19-24(20,17-13-14-6-5-11-23-14)15-7-4-8-16(12-15)25(21,22)18-9-2-1-3-10-18/h4-8,11-12,17H,1-3,9-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.54596 kcal/mol

Physical Properties
Molecular Weight: 400.544 g/mol	logS: -3.46514	SlogP: 2.6676	Reactive groups: 0

Topological Properties
Globularity: 0.129381	Sterimol/B1: 2.09872	Sterimol/B2: 2.36832	Sterimol/B3: 5.63074
Sterimol/B4: 8.86715	Sterimol/L: 14.6496

Surface and Volume Properties
Accessible surface: 606.295	Positive charged surface: 308.356	Negative charged surface: 297.938	Volume: 339.875
Hydrophobic surface: 471.296	Hydrophilic surface: 134.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.