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MMsINC code: MMs02117883

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(Oc1cc(C)c(cc1C)CN1CCOCC1)(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H25NO5S/c1-15-13-20(16(2)12-17(15)14-21-8-10-25-11-9-21)26-27(22,23)19-6-4-18(24-3)5-7-19/h4-7,12-13H,8-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.803 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -4.32991	SlogP: 3.17834	Reactive groups: 0

Topological Properties
Globularity: 0.153772	Sterimol/B1: 2.05926	Sterimol/B2: 4.07921	Sterimol/B3: 5.3512
Sterimol/B4: 10.6539	Sterimol/L: 14.4409

Surface and Volume Properties
Accessible surface: 611.5	Positive charged surface: 421.434	Negative charged surface: 190.066	Volume: 361.625
Hydrophobic surface: 521.273	Hydrophilic surface: 90.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

MMs02117884
KEYORGANICS-ZINC04038402