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OTAVA-ZINC05236077

 MMsINC code: MMs02589972
Type: Neutral
Formula: C14H11N3O4S
SMILES:   S(=O)(=O)(Nc1cc2c(cc1)C(=O)NNC2=O)c1ccccc1
InChI:   InChI=1/C14H11N3O4S/c18-13-11-7-6-9(8-12(11)14(19)16-15-13)17-22(20,21)10-4-2-1-3-5-10/h1-8,17H,(H,15,18)(H,16,19)

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Potential Energy
Epot(MMFF94)=62.1526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.325 g/mol  logS: -3.59974  SlogP: 0.8756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208317  Sterimol/B1: 2.50854  Sterimol/B2: 3.32882  Sterimol/B3: 5.02841
  Sterimol/B4: 6.65607  Sterimol/L: 12.8115 
 
 Surface and Volume Properties
  Accessible surface: 489.186  Positive charged surface: 250.443  Negative charged surface: 238.743  Volume: 261.875
  Hydrophobic surface: 253.579  Hydrophilic surface: 235.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.