MMsINC Database Search


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MMsINC code: MMs01712291

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)(C)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C18H26N2O5S/c1-18(2,3)19-16(21)13-9-11-20(12-10-13)26(23,24)15-8-6-5-7-14(15)17(22)25-4/h5-8,13H,9-12H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.956 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -3.14323	SlogP: 1.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0633142	Sterimol/B1: 2.68449	Sterimol/B2: 4.61356	Sterimol/B3: 4.93025
Sterimol/B4: 5.5294	Sterimol/L: 18.5641

Surface and Volume Properties
Accessible surface: 618.429	Positive charged surface: 429.633	Negative charged surface: 188.796	Volume: 353.25
Hydrophobic surface: 476.979	Hydrophilic surface: 141.45

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.