MMsINC Database Search


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MMsINC code: MMs00538082

Type: Neutral
Formula: C₂₂H₂₉NO₄S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(cc1)C)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C22H29NO4S/c1-7-27-21(24)13-20(19-10-8-14(2)9-11-19)23-28(25,26)22-17(5)15(3)12-16(4)18(22)6/h8-12,20,23H,7,13H2,1-6H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3449 kcal/mol

Physical Properties
Molecular Weight: 403.543 g/mol	logS: -5.35076	SlogP: 4.297	Reactive groups: 1

Topological Properties
Globularity: 0.193951	Sterimol/B1: 2.24829	Sterimol/B2: 3.06315	Sterimol/B3: 6.52282
Sterimol/B4: 10.1748	Sterimol/L: 16.1425

Surface and Volume Properties
Accessible surface: 645.859	Positive charged surface: 401.03	Negative charged surface: 244.829	Volume: 391.375
Hydrophobic surface: 556.051	Hydrophilic surface: 89.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.