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ASINEX-ZINC00202220

 MMsINC code: MMs00091427
Type: Neutral
Formula: C13H10N4O2S
SMILES:   s1cc(nc1Nc1ncccn1)-c1cc(O)c(O)cc1
InChI:   InChI=1/C13H10N4O2S/c18-10-3-2-8(6-11(10)19)9-7-20-13(16-9)17-12-14-4-1-5-15-12/h1-7,18-19H,(H,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.315 g/mol  logS: -3.65245  SlogP: 2.7549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00209  Sterimol/B1: 2.097  Sterimol/B2: 2.37843  Sterimol/B3: 3.98805
  Sterimol/B4: 4.37027  Sterimol/L: 16.8609 
 
 Surface and Volume Properties
  Accessible surface: 492.157  Positive charged surface: 310.696  Negative charged surface: 181.461  Volume: 245.375
  Hydrophobic surface: 323.466  Hydrophilic surface: 168.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.