MMsINC Database Search


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

MMsINC code: MMs00085626

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C17H20N2O2S/c1-15-7-5-6-10-17(15)18-11-13-19(14-12-18)22(20,21)16-8-3-2-4-9-16/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.711 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -3.3295	SlogP: 2.50592	Reactive groups: 0

Topological Properties
Globularity: 0.0963815	Sterimol/B1: 2.16395	Sterimol/B2: 3.56062	Sterimol/B3: 3.78143
Sterimol/B4: 6.67762	Sterimol/L: 16.7191

Surface and Volume Properties
Accessible surface: 543.422	Positive charged surface: 322.667	Negative charged surface: 220.755	Volume: 302.5
Hydrophobic surface: 479.588	Hydrophilic surface: 63.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.