MMsINC Database Search


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MMsINC code: MMs01033815

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

s1c(ccc1C(O)=O)CNC(CCc1ccccc1)C

InChI:

InChI=1/C16H19NO2S/c1-12(7-8-13-5-3-2-4-6-13)17-11-14-9-10-15(20-14)16(18)19/h2-6,9-10,12,17H,7-8,11H2,1H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6677 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.41272	SlogP: 3.82357	Reactive groups: 0

Topological Properties
Globularity: 0.0624107	Sterimol/B1: 2.11758	Sterimol/B2: 2.7316	Sterimol/B3: 3.86755
Sterimol/B4: 8.70257	Sterimol/L: 16.3037

Surface and Volume Properties
Accessible surface: 560.461	Positive charged surface: 315.011	Negative charged surface: 245.449	Volume: 285.75
Hydrophobic surface: 426.799	Hydrophilic surface: 133.662

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.