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APOLLO-ZINC00160002

 MMsINC code: MMs00045640
Type: Neutral
Formula: C9H5Cl3O4S
SMILES:   ClC(C(Oc1ccsc1C(OC)=O)=O)=C(Cl)Cl
InChI:   InChI=1/C9H5Cl3O4S/c1-15-9(14)6-4(2-3-17-6)16-8(13)5(10)7(11)12/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.56 g/mol  logS: -4.90816  SlogP: 3.5434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113094  Sterimol/B1: 2.45135  Sterimol/B2: 2.61278  Sterimol/B3: 3.71763
  Sterimol/B4: 6.89999  Sterimol/L: 14.1748 
 
 Surface and Volume Properties
  Accessible surface: 469.364  Positive charged surface: 175.282  Negative charged surface: 294.082  Volume: 226.5
  Hydrophobic surface: 408.137  Hydrophilic surface: 61.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.