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NCID-ZINC01596286

 MMsINC code: MMs02250359
Type: Neutral
Formula: C16H12Cl2O4S
SMILES:   ClCC(Oc1ccc(Sc2ccc(OC(=O)CCl)cc2)cc1)=O
InChI:   InChI=1/C16H12Cl2O4S/c17-9-15(19)21-11-1-5-13(6-2-11)23-14-7-3-12(4-8-14)22-16(20)10-18/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.24 g/mol  logS: -6.45302  SlogP: 4.1262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489667  Sterimol/B1: 2.81827  Sterimol/B2: 4.46209  Sterimol/B3: 4.98087
  Sterimol/B4: 5.24842  Sterimol/L: 19.0442 
 
 Surface and Volume Properties
  Accessible surface: 607.885  Positive charged surface: 272.751  Negative charged surface: 335.134  Volume: 310
  Hydrophobic surface: 358.599  Hydrophilic surface: 249.286
 
 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.