MMsINC Database Search


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

MMsINC code: MMs02699930

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CC1)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H20N2O3S/c1-2-19(12-17(20)18-15-8-9-15)23(21,22)16-10-7-13-5-3-4-6-14(13)11-16/h3-7,10-11,15H,2,8-9,12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5965 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.22848	SlogP: 2.129	Reactive groups: 0

Topological Properties
Globularity: 0.0553168	Sterimol/B1: 2.34802	Sterimol/B2: 2.52831	Sterimol/B3: 5.41293
Sterimol/B4: 7.13874	Sterimol/L: 17.6778

Surface and Volume Properties
Accessible surface: 575.85	Positive charged surface: 329.84	Negative charged surface: 237.39	Volume: 315.5
Hydrophobic surface: 416.588	Hydrophilic surface: 159.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.