logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04775769

 MMsINC code: MMs02404299
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S(Cc1ccccc1)c1ncnc2n(ccc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C18H19N3O4S/c22-8-13-14(23)15(24)18(25-13)21-7-6-12-16(21)19-10-20-17(12)26-9-11-4-2-1-3-5-11/h1-7,10,13-15,18,22-24H,8-9H2/t13-,14+,15-,18+/m0/s1

Download   format file 
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)=119.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -4.37386  SlogP: 1.697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505766  Sterimol/B1: 3.41546  Sterimol/B2: 3.55831  Sterimol/B3: 3.99811
  Sterimol/B4: 6.4906  Sterimol/L: 18.5372 
 
 Surface and Volume Properties
  Accessible surface: 618.485  Positive charged surface: 404.21  Negative charged surface: 208.58  Volume: 330.5
  Hydrophobic surface: 381.485  Hydrophilic surface: 237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.