MMsINC Database Search


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

MMsINC code: MMs00416850

Type: Neutral
Formula: C₂₁H₂₃N₇OS

SMILES:

S(CC(=O)Nc1c(n(nc1C)C)C)c1nc(nc2n(ncc12)-c1ccccc1)CC

InChI:

InChI=1/C21H23N7OS/c1-5-17-23-20-16(11-22-28(20)15-9-7-6-8-10-15)21(24-17)30-12-18(29)25-19-13(2)26-27(4)14(19)3/h6-11H,5,12H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.723 kcal/mol

Physical Properties
Molecular Weight: 421.529 g/mol	logS: -5.53281	SlogP: 3.81821	Reactive groups: 0

Topological Properties
Globularity: 0.048791	Sterimol/B1: 2.5691	Sterimol/B2: 4.0421	Sterimol/B3: 5.11942
Sterimol/B4: 8.4964	Sterimol/L: 22.182

Surface and Volume Properties
Accessible surface: 730.509	Positive charged surface: 473.646	Negative charged surface: 251.828	Volume: 401.5
Hydrophobic surface: 588.21	Hydrophilic surface: 142.299

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