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OTAVA-ZINC05201234

 MMsINC code: MMs02589063
Type: Ionized
Formula: C17H11N2O3S-
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)/p-1/b14-10+

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Potential Energy
Epot(MMFF94)=40.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -5.23914  SlogP: 1.9417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476729  Sterimol/B1: 3.2931  Sterimol/B2: 3.29707  Sterimol/B3: 4.30101
  Sterimol/B4: 5.49569  Sterimol/L: 17.9317 
 
 Surface and Volume Properties
  Accessible surface: 551.927  Positive charged surface: 251.246  Negative charged surface: 300.681  Volume: 289.375
  Hydrophobic surface: 348.809  Hydrophilic surface: 203.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02589062
OTAVA-ZINC05201234