MMsINC Database Search


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

MMsINC code: MMs00424244

Type: Neutral
Formula: C₁₆H₂₃N₃O₂S

SMILES:

S(=O)(=O)(NCC(n1nc(cc1C)C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H23N3O2S/c1-11-6-7-16(8-12(11)2)22(20,21)17-10-15(5)19-14(4)9-13(3)18-19/h6-9,15,17H,10H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7376 kcal/mol

Physical Properties
Molecular Weight: 321.445 g/mol	logS: -3.24908	SlogP: 2.75178	Reactive groups: 0

Topological Properties
Globularity: 0.167009	Sterimol/B1: 3.56473	Sterimol/B2: 3.70451	Sterimol/B3: 5.61408
Sterimol/B4: 7.01456	Sterimol/L: 14.539

Surface and Volume Properties
Accessible surface: 597.672	Positive charged surface: 353.558	Negative charged surface: 244.114	Volume: 314.5
Hydrophobic surface: 491.022	Hydrophilic surface: 106.65

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.