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MMsINC code: MMs02123836

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1ccccc1)c1cc(C(O)=O)c(OCC)cc1

InChI:

InChI=1/C20H23NO5S/c1-2-26-19-9-8-17(14-18(19)20(22)23)27(24,25)21-12-10-16(11-13-21)15-6-4-3-5-7-15/h3-9,14,16H,2,10-13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0526 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -3.90174	SlogP: 3.3518	Reactive groups: 0

Topological Properties
Globularity: 0.0628256	Sterimol/B1: 2.47241	Sterimol/B2: 3.04708	Sterimol/B3: 5.69288
Sterimol/B4: 7.01007	Sterimol/L: 19.9413

Surface and Volume Properties
Accessible surface: 641.728	Positive charged surface: 405.631	Negative charged surface: 236.097	Volume: 357.375
Hydrophobic surface: 475.743	Hydrophilic surface: 165.985

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02123837
KEYORGANICS-ZINC04107594