MMsINC Database Search


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

MMsINC code: MMs00164342

Type: Neutral
Formula: C₁₈H₂₁NO₃S₂

SMILES:

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

InChI:

InChI=1/C18H21NO3S2/c1-3-22-16-8-10-17(11-9-16)24(20,21)19-12-13-23-18(19)15-6-4-14(2)5-7-15/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.936 kcal/mol

Physical Properties
Molecular Weight: 363.502 g/mol	logS: -4.9393	SlogP: 3.92552	Reactive groups: 0

Topological Properties
Globularity: 0.0664856	Sterimol/B1: 3.17647	Sterimol/B2: 4.01095	Sterimol/B3: 4.56881
Sterimol/B4: 6.7704	Sterimol/L: 18.7946

Surface and Volume Properties
Accessible surface: 603.23	Positive charged surface: 360.885	Negative charged surface: 242.345	Volume: 337.75
Hydrophobic surface: 489.9	Hydrophilic surface: 113.33

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.