Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
ASINEX-ZINC04858937
MMsINC code: MMs00386292
Type:
Neutral
Formula:
C
2
1
H
2
4
N
4
OS
SMILES:
S=C(Nc1ccccc1OC)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:
InChI=1/C21H24N4OS/c1-14-9-10-16-18(12-14)23-20(22-16)15-6-5-11-25(13-15)21(27)24-17-7-3-4-8-19(17)26-2/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,22,23)(H,24,27)/t15-/m1/s1
Download
Autodock input
sdf
mol 3D
mol 2D
cml
pdb
xyz
hin
format file
Drug Similarity
|
Similarity to PDB ligands
This browser does not support Java Applets.
Get the latest Java Plug-in here
.
download 2D Mol File
download 3D Mol File
Potential Energy
Epot(MMFF94)=94.3888 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 380.516 g/mol
logS: -5.80791
SlogP: 4.45632
Reactive groups: 0
Topological Properties
Globularity: 0.0405722
Sterimol/B1: 3.90724
Sterimol/B2: 4.3557
Sterimol/B3: 4.97648
Sterimol/B4: 5.27706
Sterimol/L: 20.0233
Surface and Volume Properties
Accessible surface: 669.318
Positive charged surface: 426.798
Negative charged surface: 242.52
Volume: 368.375
Hydrophobic surface: 547.715
Hydrophilic surface: 121.603
Pharmacophoric Properties
Hydrogen bond donors: 3
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.