Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC05437489
MMsINC code: MMs02462064
Type:
Neutral
Formula:
C
1
2
H
1
6
N
4
O
4
S
SMILES:
S(C)c1cc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:
InChI=1/C12H16N4O4S/c1-21-6-2-7(13)15-11-8(6)14-4-16(11)12-10(19)9(18)5(3-17)20-12/h2,4-5,9-10,12,17-19H,3H2,1H3,(H2,13,15)/t5-,9+,10+,12-/m0/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)=90.4861 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 312.35 g/mol
logS: -2.29564
SlogP: -0.5576
Reactive groups: 0
Topological Properties
Globularity: 0.0684442
Sterimol/B1: 2.95104
Sterimol/B2: 3.84883
Sterimol/B3: 3.87848
Sterimol/B4: 6.24052
Sterimol/L: 15.5438
Surface and Volume Properties
Accessible surface: 525.87
Positive charged surface: 373.287
Negative charged surface: 152.583
Volume: 267.25
Hydrophobic surface: 243.739
Hydrophilic surface: 282.131
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 4
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
MMs02462065
NCID-ZINC05437489