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NANOSIN-ZINC01760710

 MMsINC code: MMs02199157
Type: Neutral
Formula: C20H18O6S2
SMILES:   S(Oc1ccc(cc1)C)(=O)(=O)c1cc(S(Oc2ccc(cc2)C)(=O)=O)ccc1
InChI:   InChI=1/C20H18O6S2/c1-15-6-10-17(11-7-15)25-27(21,22)19-4-3-5-20(14-19)28(23,24)26-18-12-8-16(2)9-13-18/h3-14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.49 g/mol  logS: -6.52738  SlogP: 3.83884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40646  Sterimol/B1: 2.43394  Sterimol/B2: 3.79086  Sterimol/B3: 6.98914
  Sterimol/B4: 9.75036  Sterimol/L: 12.5491 
 
 Surface and Volume Properties
  Accessible surface: 603.753  Positive charged surface: 304.306  Negative charged surface: 299.447  Volume: 357.75
  Hydrophobic surface: 482.666  Hydrophilic surface: 121.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.