MMsINC Database Search


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MMsINC code: MMs01323023

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S₂

SMILES:

s1cccc1S(=O)(=O)Nc1cc(C(OCC(=O)NC2CCCC2)=O)c(O)cc1

InChI:

InChI=1/C18H20N2O6S2/c21-15-8-7-13(20-28(24,25)17-6-3-9-27-17)10-14(15)18(23)26-11-16(22)19-12-4-1-2-5-12/h3,6-10,12,20-21H,1-2,4-5,11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9717 kcal/mol

Physical Properties
Molecular Weight: 424.498 g/mol	logS: -4.16	SlogP: 2.4701	Reactive groups: 0

Topological Properties
Globularity: 0.0718181	Sterimol/B1: 2.44271	Sterimol/B2: 3.54036	Sterimol/B3: 5.59786
Sterimol/B4: 9.78022	Sterimol/L: 17.7148

Surface and Volume Properties
Accessible surface: 674.421	Positive charged surface: 397.183	Negative charged surface: 277.238	Volume: 361
Hydrophobic surface: 473.906	Hydrophilic surface: 200.515

Pharmacophoric Properties
Hydrogen bond donors: 3	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.