MMsINC Database Search


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MMsINC code: MMs01669867

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N(CCO)CC)c1ccc(OCC)cc1

InChI:

InChI=1/C18H28N2O5S/c1-3-19(13-14-21)18(22)15-9-11-20(12-10-15)26(23,24)17-7-5-16(6-8-17)25-4-2/h5-8,15,21H,3-4,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8502 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -2.17614	SlogP: 1.3268	Reactive groups: 0

Topological Properties
Globularity: 0.101371	Sterimol/B1: 4.0645	Sterimol/B2: 4.26172	Sterimol/B3: 5.50548
Sterimol/B4: 6.38854	Sterimol/L: 16.6165

Surface and Volume Properties
Accessible surface: 634.639	Positive charged surface: 449.015	Negative charged surface: 185.624	Volume: 362.25
Hydrophobic surface: 465.707	Hydrophilic surface: 168.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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.