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NCID-ZINC05886859

 MMsINC code: MMs02509996
Type: Neutral
Formula: C22H18O8S4
SMILES:   S1C(C(OC)=O)=C(SC1=Cc1ccccc1C=C1SC(C(OC)=O)=C(S1)C(OC)=O)C(O
C)=O
InChI:   InChI=1/C22H18O8S4/c1-27-19(23)15-16(20(24)28-2)32-13(31-15)9-11-7-5-6-8-12(11)10-14-33-17(21(25)29-3)18(34-14)22(26)30-4/h5-10H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.642 g/mol  logS: -7.37554  SlogP: 4.3586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489166  Sterimol/B1: 2.7756  Sterimol/B2: 3.75734  Sterimol/B3: 5.09295
  Sterimol/B4: 8.46161  Sterimol/L: 20.4673 
 
 Surface and Volume Properties
  Accessible surface: 812.192  Positive charged surface: 510.646  Negative charged surface: 301.546  Volume: 444
  Hydrophobic surface: 544.577  Hydrophilic surface: 267.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.