MMsINC Database Search


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MMsINC code: MMs00089623

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

s1cc(c2CCCCc12)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C16H17NO2S/c1-19-14-8-4-3-7-13(14)17-16(18)12-10-20-15-9-5-2-6-11(12)15/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0494 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -4.14781	SlogP: 3.88774	Reactive groups: 0

Topological Properties
Globularity: 0.029575	Sterimol/B1: 2.749	Sterimol/B2: 2.94449	Sterimol/B3: 3.48247
Sterimol/B4: 7.07598	Sterimol/L: 14.959

Surface and Volume Properties
Accessible surface: 515.653	Positive charged surface: 341.276	Negative charged surface: 174.377	Volume: 274.25
Hydrophobic surface: 484.517	Hydrophilic surface: 31.136

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.