MMsINC Database Search


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MMsINC code: MMs00727269

Type: Neutral
Formula: C₁₅H₂₃NO₂S

SMILES:

S(Cc1ccc(OC)cc1)CC(=O)NC(CCC)C

InChI:

InChI=1/C15H23NO2S/c1-4-5-12(2)16-15(17)11-19-10-13-6-8-14(18-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6275 kcal/mol

Physical Properties
Molecular Weight: 281.42 g/mol	logS: -3.94468	SlogP: 3.4996	Reactive groups: 0

Topological Properties
Globularity: 0.0402194	Sterimol/B1: 2.56608	Sterimol/B2: 3.3879	Sterimol/B3: 3.67024
Sterimol/B4: 6.33444	Sterimol/L: 19.2395

Surface and Volume Properties
Accessible surface: 582.223	Positive charged surface: 413.455	Negative charged surface: 168.768	Volume: 292.875
Hydrophobic surface: 458.155	Hydrophilic surface: 124.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.