MMsINC Database Search


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MMsINC code: MMs01339298

Type: Neutral
Formula: C₂₀H₂₃NO₃S

SMILES:

s1ccc(C)c1C(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C20H23NO3S/c1-15-9-12-25-19(15)20(23)24-14-18(22)21-10-7-17(8-11-21)13-16-5-3-2-4-6-16/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6082 kcal/mol

Physical Properties
Molecular Weight: 357.474 g/mol	logS: -4.57186	SlogP: 3.69459	Reactive groups: 0

Topological Properties
Globularity: 0.0301915	Sterimol/B1: 2.78031	Sterimol/B2: 3.18781	Sterimol/B3: 3.68602
Sterimol/B4: 7.37936	Sterimol/L: 19.3189

Surface and Volume Properties
Accessible surface: 641.142	Positive charged surface: 385.66	Negative charged surface: 255.482	Volume: 348
Hydrophobic surface: 575.438	Hydrophilic surface: 65.704

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.