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CHEMBRIDGE-ZINC02830788

 MMsINC code: MMs00721939
Type: Neutral
Formula: C18H13NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(OCC=C)=O)\C(=O)NC1=S
InChI:   InChI=1/C18H13NO4S2/c1-2-8-22-17(21)12-5-3-4-11(9-12)14-7-6-13(23-14)10-15-16(20)19-18(24)25-15/h2-7,9-10H,1,8H2,(H,19,20,24)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -7.36865  SlogP: 3.7782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00960199  Sterimol/B1: 2.18147  Sterimol/B2: 3.05751  Sterimol/B3: 6.44444
  Sterimol/B4: 7.39961  Sterimol/L: 17.4953 
 
 Surface and Volume Properties
  Accessible surface: 620.517  Positive charged surface: 294.319  Negative charged surface: 326.199  Volume: 325
  Hydrophobic surface: 337.539  Hydrophilic surface: 282.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.