MMsINC Database Search


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

MMsINC code: MMs00852035

Type: Neutral
Formula: C₁₆H₂₁NO₃S

SMILES:

S(=O)(=O)(C1(CC1)C(=O)NC1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H21NO3S/c1-12-6-8-14(9-7-12)21(19,20)16(10-11-16)15(18)17-13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8907 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -3.68036	SlogP: 2.36012	Reactive groups: 0

Topological Properties
Globularity: 0.14289	Sterimol/B1: 2.28091	Sterimol/B2: 2.96757	Sterimol/B3: 4.94497
Sterimol/B4: 8.9149	Sterimol/L: 13.0216

Surface and Volume Properties
Accessible surface: 523.427	Positive charged surface: 314.982	Negative charged surface: 208.445	Volume: 296.25
Hydrophobic surface: 414.853	Hydrophilic surface: 108.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.