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OTAVA-ZINC05201234

 MMsINC code: MMs02589062
Type: Neutral
Formula: C17H12N2O3S
SMILES:   S\1\C(=C/c2ccc(cc2)C(O)=O)\C(=O)N/C/1=N\c1ccccc1
InChI:   InChI=1/C17H12N2O3S/c20-15-14(10-11-6-8-12(9-7-11)16(21)22)23-17(19-15)18-13-4-2-1-3-5-13/h1-10H,(H,21,22)(H,18,19,20)/b14-10+

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Potential Energy
Epot(MMFF94)=64.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -4.97869  SlogP: 3.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415307  Sterimol/B1: 3.0829  Sterimol/B2: 3.14161  Sterimol/B3: 3.52607
  Sterimol/B4: 6.78815  Sterimol/L: 17.0004 
 
 Surface and Volume Properties
  Accessible surface: 548.004  Positive charged surface: 275.469  Negative charged surface: 272.534  Volume: 288.125
  Hydrophobic surface: 346.498  Hydrophilic surface: 201.506
 
 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


MMs02589063
OTAVA-ZINC05201234