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MMsINC code: MMs01338580

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)C1CCCCC1

InChI:

InChI=1/C17H24N2O5S/c18-25(22,23)15-8-6-13(7-9-15)10-11-19-16(20)12-24-17(21)14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H,19,20)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.447 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -4.08178	SlogP: 1.11617	Reactive groups: 0

Topological Properties
Globularity: 0.0257519	Sterimol/B1: 2.43093	Sterimol/B2: 3.97102	Sterimol/B3: 4.26362
Sterimol/B4: 4.97371	Sterimol/L: 21.9903

Surface and Volume Properties
Accessible surface: 653.95	Positive charged surface: 428.604	Negative charged surface: 225.347	Volume: 335.875
Hydrophobic surface: 437.763	Hydrophilic surface: 216.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01338581
ENAMINE-ZINC03264216