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ENAMINE-ZINC06566657

 MMsINC code: MMs01675602
Type: Neutral
Formula: C19H12N4O5S
SMILES:   S(CC(=O)c1oc(nn1)-c1ccccc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C19H12N4O5S/c24-13(18-22-20-16(27-18)11-4-2-1-3-5-11)9-29-19-23-21-17(28-19)12-6-7-14-15(8-12)26-10-25-14/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.394 g/mol  logS: -8.82825  SlogP: 3.4903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00198154  Sterimol/B1: 2.44939  Sterimol/B2: 2.74936  Sterimol/B3: 3.61347
  Sterimol/B4: 4.56813  Sterimol/L: 24.2171 
 
 Surface and Volume Properties
  Accessible surface: 669.205  Positive charged surface: 340.226  Negative charged surface: 328.979  Volume: 345.375
  Hydrophobic surface: 400.184  Hydrophilic surface: 269.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.