MMsINC Database Search


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

MMsINC code: MMs00941080

Type: Neutral
Formula: C₁₉H₃₀N₂O₄S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)NCCCC)c1ccc(OC)cc1

InChI:

InChI=1/C19H30N2O4S/c1-3-4-13-20-19(22)16-7-5-15(6-8-16)14-21-26(23,24)18-11-9-17(25-2)10-12-18/h9-12,15-16,21H,3-8,13-14H2,1-2H3,(H,20,22)/t15-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5837 kcal/mol

Physical Properties
Molecular Weight: 382.525 g/mol	logS: -3.27874	SlogP: 2.6962	Reactive groups: 0

Topological Properties
Globularity: 0.0267546	Sterimol/B1: 3.40804	Sterimol/B2: 4.01324	Sterimol/B3: 4.61524
Sterimol/B4: 5.14062	Sterimol/L: 23.107

Surface and Volume Properties
Accessible surface: 691.98	Positive charged surface: 490.883	Negative charged surface: 201.097	Volume: 371.625
Hydrophobic surface: 545.161	Hydrophilic surface: 146.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.