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


NCID-ZINC04537757

 MMsINC code: MMs02390689
Type: Neutral
Formula: C17H18N4O4S
SMILES:   S(Cc1ccccc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C17H18N4O4S/c22-6-11-13(23)14(24)17(25-11)21-9-20-12-15(21)18-8-19-16(12)26-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-24H,6-7H2/t11-,13+,14+,17-/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)=109.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -4.0311  SlogP: 1.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506885  Sterimol/B1: 3.20149  Sterimol/B2: 3.42837  Sterimol/B3: 4.01304
  Sterimol/B4: 5.96706  Sterimol/L: 19.4027 
 
 Surface and Volume Properties
  Accessible surface: 624.559  Positive charged surface: 433.709  Negative charged surface: 190.85  Volume: 327
  Hydrophobic surface: 381.254  Hydrophilic surface: 243.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02390690
NCID-ZINC04537757