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IBS-ZINC01816614

MMsINC code: MMs01776865

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

s1cccc1C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C22H26N2O4S/c1-4-13-28-16-9-7-15(8-10-16)20(25)18-19(17-6-5-14-29-17)24(12-11-23(2)3)22(27)21(18)26/h5-10,14,19,26H,4,11-13H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4608 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -4.14652	SlogP: 3.7723	Reactive groups: 1

Topological Properties
Globularity: 0.123677	Sterimol/B1: 2.13189	Sterimol/B2: 5.06263	Sterimol/B3: 6.12819
Sterimol/B4: 8.14249	Sterimol/L: 18.367

Surface and Volume Properties
Accessible surface: 701.47	Positive charged surface: 469.633	Negative charged surface: 231.837	Volume: 396.5
Hydrophobic surface: 560.114	Hydrophilic surface: 141.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01776871 IBS-ZINC01816614	MMs01776867 IBS-ZINC01816614	MMs01776869 IBS-ZINC01816614
MMs01776870 IBS-ZINC01816614	MMs01776866 IBS-ZINC01816614	MMs01776872 IBS-ZINC01816614
MMs01776868 IBS-ZINC01816614