MMsINC Database Search


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

MMsINC code: MMs00281373

Type: Neutral
Formula: C₂₂H₂₈N₄O₂S

SMILES:

S(=O)(=O)(NCC(N1CCN(CC1)CCC#N)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H28N4O2S/c1-19-8-10-21(11-9-19)29(27,28)24-18-22(20-6-3-2-4-7-20)26-16-14-25(15-17-26)13-5-12-23/h2-4,6-11,22,24H,5,13-18H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6185 kcal/mol

Physical Properties
Molecular Weight: 412.558 g/mol	logS: -3.66859	SlogP: 2.6414	Reactive groups: 0

Topological Properties
Globularity: 0.139216	Sterimol/B1: 2.54655	Sterimol/B2: 2.67958	Sterimol/B3: 7.01831
Sterimol/B4: 9.6728	Sterimol/L: 18.2398

Surface and Volume Properties
Accessible surface: 709.468	Positive charged surface: 447.713	Negative charged surface: 261.755	Volume: 401.125
Hydrophobic surface: 554.461	Hydrophilic surface: 155.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00281374
ASINEX-ZINC02928579