MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00727270

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6199 kcal/mol

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

Topological Properties
Globularity: 0.0323674	Sterimol/B1: 2.5468	Sterimol/B2: 2.91109	Sterimol/B3: 3.68181
Sterimol/B4: 6.26362	Sterimol/L: 19.5556

Surface and Volume Properties
Accessible surface: 581.973	Positive charged surface: 414.762	Negative charged surface: 167.21	Volume: 293
Hydrophobic surface: 455.153	Hydrophilic surface: 126.82

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.