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ASINEX-ZINC04301289

 MMsINC code: MMs00323513
Type: Neutral
Formula: C8H8Cl2N4O2S
SMILES:   Clc1sc(cn1)CN/1CCN\C\1=C(/Cl)\[N+](=O)[O-]
InChI:   InChI=1/C8H8Cl2N4O2S/c9-6(14(15)16)7-11-1-2-13(7)4-5-3-12-8(10)17-5/h3,11H,1-2,4H2/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.15 g/mol  logS: -3.80552  SlogP: 2.2191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190277  Sterimol/B1: 2.95932  Sterimol/B2: 3.59937  Sterimol/B3: 3.85232
  Sterimol/B4: 6.82096  Sterimol/L: 11.644 
 
 Surface and Volume Properties
  Accessible surface: 430.979  Positive charged surface: 201.848  Negative charged surface: 229.131  Volume: 218.5
  Hydrophobic surface: 263.752  Hydrophilic surface: 167.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.