MMsINC Database Search


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

MMsINC code: MMs00781208

Type: Neutral
Formula: C₂₁H₂₂FN₅OS

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1F)c1nnc(n1C)-c1ccccc1

InChI:

InChI=1/C21H22FN5OS/c1-25-20(16-7-3-2-4-8-16)23-24-21(25)29-15-19(28)27-13-11-26(12-14-27)18-10-6-5-9-17(18)22/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.206 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -6.41834	SlogP: 3.4213	Reactive groups: 0

Topological Properties
Globularity: 0.0305087	Sterimol/B1: 2.85502	Sterimol/B2: 3.28794	Sterimol/B3: 4.71333
Sterimol/B4: 6.84926	Sterimol/L: 21.7255

Surface and Volume Properties
Accessible surface: 682.975	Positive charged surface: 419.509	Negative charged surface: 263.465	Volume: 381.875
Hydrophobic surface: 570.595	Hydrophilic surface: 112.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.