MMsINC Database Search


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

MMsINC code: MMs01713047

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(Oc2ccc(cc2)C)cc1

InChI:

InChI=1/C17H21NO3S/c1-4-14(3)18-22(19,20)17-11-9-16(10-12-17)21-15-7-5-13(2)6-8-15/h5-12,14,18H,4H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2789 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -4.33568	SlogP: 3.86412	Reactive groups: 0

Topological Properties
Globularity: 0.072889	Sterimol/B1: 3.62295	Sterimol/B2: 4.10674	Sterimol/B3: 4.40698
Sterimol/B4: 4.5014	Sterimol/L: 18.022

Surface and Volume Properties
Accessible surface: 569.766	Positive charged surface: 333.608	Negative charged surface: 236.158	Volume: 309.875
Hydrophobic surface: 458.755	Hydrophilic surface: 111.011

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.