MMsINC Database Search


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

MMsINC code: MMs02713025

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)C(=O)N1CCCCC1)NCC1OCCC1

InChI:

InChI=1/C18H25N3O2S/c22-17(21-10-2-1-3-11-21)14-6-8-15(9-7-14)20-18(24)19-13-16-5-4-12-23-16/h6-9,16H,1-5,10-13H2,(H2,19,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.196 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -4.13414	SlogP: 2.7781	Reactive groups: 0

Topological Properties
Globularity: 0.0267847	Sterimol/B1: 2.8605	Sterimol/B2: 2.93069	Sterimol/B3: 3.83167
Sterimol/B4: 5.58021	Sterimol/L: 20.365

Surface and Volume Properties
Accessible surface: 625.564	Positive charged surface: 449.413	Negative charged surface: 176.151	Volume: 335.25
Hydrophobic surface: 494.753	Hydrophilic surface: 130.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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.