MMsINC Database Search


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

MMsINC code: MMs02700004

Type: Neutral
Formula: C₁₆H₂₅NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(ccc1OC)C(C)C

InChI:

InChI=1/C16H25NO3S/c1-12(2)13-9-10-15(20-3)16(11-13)21(18,19)17-14-7-5-4-6-8-14/h9-12,14,17H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7572 kcal/mol

Physical Properties
Molecular Weight: 311.446 g/mol	logS: -4.24874	SlogP: 3.4296	Reactive groups: 0

Topological Properties
Globularity: 0.177517	Sterimol/B1: 2.40539	Sterimol/B2: 2.96249	Sterimol/B3: 5.89447
Sterimol/B4: 8.76361	Sterimol/L: 13.7436

Surface and Volume Properties
Accessible surface: 550.846	Positive charged surface: 391.071	Negative charged surface: 159.775	Volume: 304.5
Hydrophobic surface: 441.302	Hydrophilic surface: 109.544

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