MMsINC Database Search


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

MMsINC code: MMs00246022

Type: Neutral
Formula: C₁₉H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C(C)C)CCC

InChI:

InChI=1/C19H27N3O3S/c1-4-12-26(23,24)22-11-5-6-17(13-22)19-20-18(21-25-19)16-9-7-15(8-10-16)14(2)3/h7-10,14,17H,4-6,11-13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7669 kcal/mol

Physical Properties
Molecular Weight: 377.509 g/mol	logS: -5.56308	SlogP: 3.7792	Reactive groups: 0

Topological Properties
Globularity: 0.0436598	Sterimol/B1: 2.23719	Sterimol/B2: 3.64246	Sterimol/B3: 4.36497
Sterimol/B4: 8.4937	Sterimol/L: 20.2905

Surface and Volume Properties
Accessible surface: 673.493	Positive charged surface: 434.162	Negative charged surface: 239.331	Volume: 362.375
Hydrophobic surface: 510.873	Hydrophilic surface: 162.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.