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MMsINC code: MMs01865415

Type: Neutral
Formula: C₂₁H₂₅NO₅S

SMILES:

s1ccc(C)c1\C=C\1/Oc2c(ccc(O)c2CN(CCOC)CCOC)C/1=O

InChI:

InChI=1/C21H25NO5S/c1-14-6-11-28-19(14)12-18-20(24)15-4-5-17(23)16(21(15)27-18)13-22(7-9-25-2)8-10-26-3/h4-6,11-12,23H,7-10,13H2,1-3H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.853 kcal/mol

Physical Properties
Molecular Weight: 403.499 g/mol	logS: -4.31041	SlogP: 3.73952	Reactive groups: 1

Topological Properties
Globularity: 0.103359	Sterimol/B1: 3.50973	Sterimol/B2: 4.63789	Sterimol/B3: 5.27254
Sterimol/B4: 7.37554	Sterimol/L: 16.7244

Surface and Volume Properties
Accessible surface: 656.909	Positive charged surface: 473.249	Negative charged surface: 183.659	Volume: 381.25
Hydrophobic surface: 578.185	Hydrophilic surface: 78.724

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

MMs01865416
IBS-ZINC02440886