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KEYORGANICS-ZINC00040537

 MMsINC code: MMs02092267
Type: Neutral
Formula: C12H9NO3S2
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N=C1SC
InChI:   InChI=1/C12H9NO3S2/c1-17-12-13-11(14)10(18-12)5-7-2-3-8-9(4-7)16-6-15-8/h2-5H,6H2,1H3/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -4.34715  SlogP: 2.7486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319469  Sterimol/B1: 2.46343  Sterimol/B2: 2.80197  Sterimol/B3: 3.41957
  Sterimol/B4: 5.31787  Sterimol/L: 15.9991 
 
 Surface and Volume Properties
  Accessible surface: 471.154  Positive charged surface: 245.618  Negative charged surface: 225.536  Volume: 234.5
  Hydrophobic surface: 278.977  Hydrophilic surface: 192.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.