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MMsINC code: MMs01207666

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(Oc1ccc(cc1CN1CCOCC1)-c1oc2c(n1)cc(cc2)C)(=O)(=O)CC

InChI:

InChI=1/C21H24N2O5S/c1-3-29(24,25)28-19-7-5-16(13-17(19)14-23-8-10-26-11-9-23)21-22-18-12-15(2)4-6-20(18)27-21/h4-7,12-13H,3,8-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.384 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -5.93808	SlogP: 3.63032	Reactive groups: 1

Topological Properties
Globularity: 0.0536352	Sterimol/B1: 2.41943	Sterimol/B2: 2.82208	Sterimol/B3: 4.29113
Sterimol/B4: 11.1581	Sterimol/L: 17.5757

Surface and Volume Properties
Accessible surface: 675.729	Positive charged surface: 447.4	Negative charged surface: 228.329	Volume: 375.75
Hydrophobic surface: 536.164	Hydrophilic surface: 139.565

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

MMs01207667
COMGENEX-ZINC06775499