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KEYORGANICS-ZINC00170347

 MMsINC code: MMs02093382
Type: Neutral
Formula: C7H5NO2S2
SMILES:   s1ccc(C(OC)=O)c1N=C=S
InChI:   InChI=1/C7H5NO2S2/c1-10-7(9)5-2-3-12-6(5)8-4-11/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.254 g/mol  logS: -2.91521  SlogP: 2.269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0147621  Sterimol/B1: 2.37329  Sterimol/B2: 2.37583  Sterimol/B3: 4.53385
  Sterimol/B4: 5.1743  Sterimol/L: 12.4257 
 
 Surface and Volume Properties
  Accessible surface: 377.848  Positive charged surface: 182.737  Negative charged surface: 195.111  Volume: 166.5
  Hydrophobic surface: 227.984  Hydrophilic surface: 149.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.