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ASINEX-ZINC00062952

 MMsINC code: MMs00067456
Type: Neutral
Formula: C10H9N3O3S
SMILES:   s1cccc1CC(=O)NC1=CNC(=O)NC1=O
InChI:   InChI=1/C10H9N3O3S/c14-8(4-6-2-1-3-17-6)12-7-5-11-10(16)13-9(7)15/h1-3,5H,4H2,(H,12,14)(H2,11,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.266 g/mol  logS: -2.28721  SlogP: 0.08757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762015  Sterimol/B1: 2.79432  Sterimol/B2: 3.44865  Sterimol/B3: 3.45556
  Sterimol/B4: 4.77188  Sterimol/L: 14.0884 
 
 Surface and Volume Properties
  Accessible surface: 441.669  Positive charged surface: 231.475  Negative charged surface: 210.194  Volume: 208.5
  Hydrophobic surface: 251.967  Hydrophilic surface: 189.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.