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ASINEX-ZINC00051832

 MMsINC code: MMs00065338
Type: Neutral
Formula: C9H7N3O3S
SMILES:   s1cccc1C(=O)NC1=CNC(=O)NC1=O
InChI:   InChI=1/C9H7N3O3S/c13-7-5(4-10-9(15)12-7)11-8(14)6-2-1-3-16-6/h1-4H,(H,11,14)(H2,10,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.239 g/mol  logS: -2.22574  SlogP: 0.1587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416327  Sterimol/B1: 2.5126  Sterimol/B2: 3.17004  Sterimol/B3: 3.36952
  Sterimol/B4: 4.02203  Sterimol/L: 13.9811 
 
 Surface and Volume Properties
  Accessible surface: 411.718  Positive charged surface: 189.253  Negative charged surface: 222.465  Volume: 189
  Hydrophobic surface: 219.378  Hydrophilic surface: 192.34
 
 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.