MMsINC Database Search


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

MMsINC code: MMs00962824

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H20N2O3S2/c20-17(18-12-14-6-2-1-3-7-14)15-8-4-10-19(13-15)24(21,22)16-9-5-11-23-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5037 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.51278	SlogP: 2.7316	Reactive groups: 0

Topological Properties
Globularity: 0.112041	Sterimol/B1: 3.07277	Sterimol/B2: 4.65038	Sterimol/B3: 5.0628
Sterimol/B4: 5.72234	Sterimol/L: 15.84

Surface and Volume Properties
Accessible surface: 598.082	Positive charged surface: 328.076	Negative charged surface: 270.006	Volume: 325.875
Hydrophobic surface: 497.518	Hydrophilic surface: 100.564

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.