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MAYBRIDGE-ZINC00119318

 MMsINC code: MMs02134941
Type: Neutral
Formula: C14H9NO4S2
SMILES:   s1c(cc(N2C(=O)C=CC2=O)c1C(OC)=O)-c1sccc1
InChI:   InChI=1/C14H9NO4S2/c1-19-14(18)13-8(15-11(16)4-5-12(15)17)7-10(21-13)9-3-2-6-20-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.361 g/mol  logS: -4.72908  SlogP: 2.6926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538884  Sterimol/B1: 2.57009  Sterimol/B2: 3.98979  Sterimol/B3: 3.99572
  Sterimol/B4: 8.38341  Sterimol/L: 13.4311 
 
 Surface and Volume Properties
  Accessible surface: 513.474  Positive charged surface: 243.501  Negative charged surface: 269.972  Volume: 265
  Hydrophobic surface: 409.94  Hydrophilic surface: 103.534
 
 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.