MMsINC Database Search


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

MMsINC code: MMs00113121

Type: Neutral
Formula: C₁₇H₁₉NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(OC)cc2)C1c1ccc(cc1)C

InChI:

InChI=1/C17H19NO3S2/c1-13-3-5-14(6-4-13)17-18(11-12-22-17)23(19,20)16-9-7-15(21-2)8-10-16/h3-10,17H,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2748 kcal/mol

Physical Properties
Molecular Weight: 349.475 g/mol	logS: -4.61209	SlogP: 3.53542	Reactive groups: 0

Topological Properties
Globularity: 0.0980399	Sterimol/B1: 2.55586	Sterimol/B2: 3.56729	Sterimol/B3: 5.16406
Sterimol/B4: 7.51988	Sterimol/L: 16.7063

Surface and Volume Properties
Accessible surface: 573.164	Positive charged surface: 350.359	Negative charged surface: 222.804	Volume: 318.375
Hydrophobic surface: 479.702	Hydrophilic surface: 93.462

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.