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MMsINC code: MMs01647321

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)\C=C\c1oc(cc1)C

InChI:

InChI=1/C18H20N2O6S/c1-13-2-5-15(26-13)6-9-18(22)25-12-17(21)20-11-10-14-3-7-16(8-4-14)27(19,23)24/h2-9H,10-12H2,1H3,(H,20,21)(H2,19,23,24)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2138 kcal/mol

Physical Properties
Molecular Weight: 392.432 g/mol	logS: -4.56594	SlogP: 1.15069	Reactive groups: 0

Topological Properties
Globularity: 0.0170387	Sterimol/B1: 2.11097	Sterimol/B2: 3.6083	Sterimol/B3: 3.63441
Sterimol/B4: 7.12062	Sterimol/L: 23.9757

Surface and Volume Properties
Accessible surface: 704.571	Positive charged surface: 395.597	Negative charged surface: 308.974	Volume: 347.625
Hydrophobic surface: 471.306	Hydrophilic surface: 233.265

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

MMs01647322
ENAMINE-ZINC05938288