MMsINC Database Search


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

MMsINC code: MMs01500256

Type: Neutral
Formula: C₂₂H₁₉N₅OS

SMILES:

S(C(C(=O)N1CCc2c1cccc2)C)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C22H19N5OS/c1-15(22(28)26-12-11-16-7-5-6-10-19(16)26)29-21-18-13-25-27(20(18)23-14-24-21)17-8-3-2-4-9-17/h2-10,13-15H,11-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.479 kcal/mol

Physical Properties
Molecular Weight: 401.494 g/mol	logS: -6.78701	SlogP: 3.88537	Reactive groups: 0

Topological Properties
Globularity: 0.0193778	Sterimol/B1: 2.14375	Sterimol/B2: 3.88034	Sterimol/B3: 4.5917
Sterimol/B4: 4.86405	Sterimol/L: 21.7183

Surface and Volume Properties
Accessible surface: 658.77	Positive charged surface: 398.339	Negative charged surface: 255.384	Volume: 372.875
Hydrophobic surface: 538.194	Hydrophilic surface: 120.576

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.