MMsINC Database Search


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MMsINC code: MMs01346322

Type: Neutral
Formula: C₁₈H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(OCC(=O)NC2CCCC2)=O)c(O)cc1

InChI:

InChI=1/C18H26N2O6S/c1-3-20(4-2)27(24,25)14-9-10-16(21)15(11-14)18(23)26-12-17(22)19-13-7-5-6-8-13/h9-11,13,21H,3-8,12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2575 kcal/mol

Physical Properties
Molecular Weight: 398.48 g/mol	logS: -3.10113	SlogP: 1.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0448446	Sterimol/B1: 2.30058	Sterimol/B2: 3.19362	Sterimol/B3: 5.43083
Sterimol/B4: 8.34194	Sterimol/L: 18.7648

Surface and Volume Properties
Accessible surface: 667.542	Positive charged surface: 446.605	Negative charged surface: 220.937	Volume: 364.125
Hydrophobic surface: 457.991	Hydrophilic surface: 209.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.