MMsINC Database Search


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MMsINC code: MMs00983352

Type: Neutral
Formula: C₁₇H₁₇NO₂S

SMILES:

s1c-2c(cc1C(=O)N1CCCCC1)COc1c-2cccc1

InChI:

InChI=1/C17H17NO2S/c19-17(18-8-4-1-5-9-18)15-10-12-11-20-14-7-3-2-6-13(14)16(12)21-15/h2-3,6-7,10H,1,4-5,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6194 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -4.5538	SlogP: 4.2	Reactive groups: 0

Topological Properties
Globularity: 0.053785	Sterimol/B1: 2.44405	Sterimol/B2: 2.69455	Sterimol/B3: 4.02709
Sterimol/B4: 6.76451	Sterimol/L: 15.8466

Surface and Volume Properties
Accessible surface: 516.606	Positive charged surface: 334.949	Negative charged surface: 181.657	Volume: 279.625
Hydrophobic surface: 457.622	Hydrophilic surface: 58.984

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.