MMsINC Database Search


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

MMsINC code: MMs01389943

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cccc1CNC(=O)C1N(S(=O)(=O)CC)Cc2c(C1)cccc2

InChI:

InChI=1/C17H20N2O3S2/c1-2-24(21,22)19-12-14-7-4-3-6-13(14)10-16(19)17(20)18-11-15-8-5-9-23-15/h3-9,16H,2,10-12H2,1H3,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5153 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.5007	SlogP: 2.67367	Reactive groups: 0

Topological Properties
Globularity: 0.111477	Sterimol/B1: 1.969	Sterimol/B2: 2.94225	Sterimol/B3: 4.64658
Sterimol/B4: 9.03445	Sterimol/L: 16.4175

Surface and Volume Properties
Accessible surface: 589.367	Positive charged surface: 331.425	Negative charged surface: 257.942	Volume: 325.375
Hydrophobic surface: 492.062	Hydrophilic surface: 97.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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.