MMsINC Database Search


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

MMsINC code: MMs01867602

Type: Neutral
Formula: C₂₀H₂₁N₅O₃S

SMILES:

S(CC(=O)Nc1cc(OC)c(OC)cc1)c1nnc(n1CC=C)-c1cccnc1

InChI:

InChI=1/C20H21N5O3S/c1-4-10-25-19(14-6-5-9-21-12-14)23-24-20(25)29-13-18(26)22-15-7-8-16(27-2)17(11-15)28-3/h4-9,11-12H,1,10,13H2,2-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.27 kcal/mol

Physical Properties
Molecular Weight: 411.486 g/mol	logS: -5.52147	SlogP: 3.5405	Reactive groups: 0

Topological Properties
Globularity: 0.033004	Sterimol/B1: 2.29359	Sterimol/B2: 2.5302	Sterimol/B3: 5.45433
Sterimol/B4: 7.1288	Sterimol/L: 21.8827

Surface and Volume Properties
Accessible surface: 695.989	Positive charged surface: 478.812	Negative charged surface: 217.178	Volume: 377.875
Hydrophobic surface: 503.394	Hydrophilic surface: 192.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.