MMsINC Database Search


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

MMsINC code: MMs00947322

Type: Neutral
Formula: C₂₃H₂₇N₅O₂S

SMILES:

s1c2cc(OC)ccc2nc1N1CCC(CC1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C23H27N5O2S/c1-30-18-5-6-19-20(16-18)31-23(25-19)28-10-7-17(8-11-28)22(29)27-14-12-26(13-15-27)21-4-2-3-9-24-21/h2-6,9,16-17H,7-8,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.7 kcal/mol

Physical Properties
Molecular Weight: 437.568 g/mol	logS: -3.94867	SlogP: 3.2651	Reactive groups: 0

Topological Properties
Globularity: 0.0272244	Sterimol/B1: 3.55647	Sterimol/B2: 3.65498	Sterimol/B3: 3.89889
Sterimol/B4: 7.32694	Sterimol/L: 22.1546

Surface and Volume Properties
Accessible surface: 722.815	Positive charged surface: 528.21	Negative charged surface: 194.605	Volume: 413.5
Hydrophobic surface: 632.055	Hydrophilic surface: 90.76

Pharmacophoric Properties
Hydrogen bond donors: 0	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.