MMsINC Database Search


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

MMsINC code: MMs01166296

Type: Neutral
Formula: C₁₅H₂₁NO₃S

SMILES:

S1CCN(C(=O)CCC)C1c1ccc(OC)cc1OC

InChI:

InChI=1/C15H21NO3S/c1-4-5-14(17)16-8-9-20-15(16)12-7-6-11(18-2)10-13(12)19-3/h6-7,10,15H,4-5,8-9H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6461 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -3.27158	SlogP: 3.1734	Reactive groups: 0

Topological Properties
Globularity: 0.154322	Sterimol/B1: 2.96916	Sterimol/B2: 3.85886	Sterimol/B3: 5.10289
Sterimol/B4: 7.16845	Sterimol/L: 13.4484

Surface and Volume Properties
Accessible surface: 540.946	Positive charged surface: 418.67	Negative charged surface: 122.276	Volume: 287.375
Hydrophobic surface: 447.228	Hydrophilic surface: 93.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.