MMsINC Database Search


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MMsINC code: MMs03861766

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NC1CCCCCCC1)CO)c1ccc(OC)cc1

InChI:

InChI=1/C18H28N2O5S/c1-25-15-9-11-16(12-10-15)26(23,24)20-17(13-21)18(22)19-14-7-5-3-2-4-6-8-14/h9-12,14,17,20-21H,2-8,13H2,1H3,(H,19,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.761 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -3.74485	SlogP: 1.5635	Reactive groups: 0

Topological Properties
Globularity: 0.0703185	Sterimol/B1: 2.16607	Sterimol/B2: 3.61031	Sterimol/B3: 4.2233
Sterimol/B4: 7.71268	Sterimol/L: 17.9535

Surface and Volume Properties
Accessible surface: 634.831	Positive charged surface: 432.783	Negative charged surface: 202.047	Volume: 357
Hydrophobic surface: 473.544	Hydrophilic surface: 161.287

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.