MMsINC Database Search


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

MMsINC code: MMs00421834

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(Cc1ccccc1)CCC(=O)NCc1occc1

InChI:

InChI=1/C15H17NO2S/c17-15(16-11-14-7-4-9-18-14)8-10-19-12-13-5-2-1-3-6-13/h1-7,9H,8,10-12H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7772 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.92428	SlogP: 3.7521	Reactive groups: 0

Topological Properties
Globularity: 0.0407038	Sterimol/B1: 2.17123	Sterimol/B2: 3.6115	Sterimol/B3: 3.68848
Sterimol/B4: 4.743	Sterimol/L: 19.0993

Surface and Volume Properties
Accessible surface: 562.783	Positive charged surface: 324.562	Negative charged surface: 238.221	Volume: 273.125
Hydrophobic surface: 460.533	Hydrophilic surface: 102.25

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.