MMsINC Database Search


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MMsINC code: MMs01565311

Type: Neutral
Formula: C₂₀H₂₃NO₃S

SMILES:

s1cccc1CC(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C20H23NO3S/c22-19(15-24-20(23)14-18-7-4-12-25-18)21-10-8-17(9-11-21)13-16-5-2-1-3-6-16/h1-7,12,17H,8-11,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6074 kcal/mol

Physical Properties
Molecular Weight: 357.474 g/mol	logS: -4.47286	SlogP: 3.31504	Reactive groups: 1

Topological Properties
Globularity: 0.0377804	Sterimol/B1: 2.52632	Sterimol/B2: 2.8298	Sterimol/B3: 4.35014
Sterimol/B4: 8.09151	Sterimol/L: 18.9595

Surface and Volume Properties
Accessible surface: 643.641	Positive charged surface: 393.939	Negative charged surface: 249.702	Volume: 346.25
Hydrophobic surface: 571.818	Hydrophilic surface: 71.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.