MMsINC Database Search


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MMsINC code: MMs00837773

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

s1cc(c2CCCCc12)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C17H19NO2S/c1-2-20-13-9-7-12(8-10-13)18-17(19)15-11-21-16-6-4-3-5-14(15)16/h7-11H,2-6H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5093 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.47502	SlogP: 4.27784	Reactive groups: 0

Topological Properties
Globularity: 0.0226561	Sterimol/B1: 2.7808	Sterimol/B2: 3.04159	Sterimol/B3: 3.26874
Sterimol/B4: 6.06289	Sterimol/L: 17.3268

Surface and Volume Properties
Accessible surface: 557.539	Positive charged surface: 354.299	Negative charged surface: 203.24	Volume: 291.75
Hydrophobic surface: 497.531	Hydrophilic surface: 60.008

Pharmacophoric Properties
Hydrogen bond donors: 1	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.