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PHARMEK-ZINC01258677

 MMsINC code: MMs02619385
Type: Neutral
Formula: C16H11NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(OC)=O)\C(=O)N=C1S
InChI:   InChI=1/C16H11NO4S2/c1-20-15(19)10-4-2-9(3-5-10)12-7-6-11(21-12)8-13-14(18)17-16(22)23-13/h2-8H,1H3,(H,17,18,22)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -6.91711  SlogP: 3.6333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00367039  Sterimol/B1: 2.33791  Sterimol/B2: 2.51609  Sterimol/B3: 4.92174
  Sterimol/B4: 6.39674  Sterimol/L: 18.2584 
 
 Surface and Volume Properties
  Accessible surface: 570.725  Positive charged surface: 295.589  Negative charged surface: 275.136  Volume: 295.875
  Hydrophobic surface: 369.915  Hydrophilic surface: 200.81
 
 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.