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KEYORGANICS-ZINC04109890

 MMsINC code: MMs02124358
Type: Neutral
Formula: C19H15NO3S
SMILES:   S1C=C(OC(=O)C)c2c(CN3C1c1c(cccc1)C3=O)cccc2
InChI:   InChI=1/C19H15NO3S/c1-12(21)23-17-11-24-19-16-9-5-4-8-15(16)18(22)20(19)10-13-6-2-3-7-14(13)17/h2-9,11,19H,10H2,1H3/b17-11+/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.399 g/mol  logS: -4.97245  SlogP: 4.3114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126057  Sterimol/B1: 2.54237  Sterimol/B2: 2.87064  Sterimol/B3: 4.7611
  Sterimol/B4: 8.13507  Sterimol/L: 15.2261 
 
 Surface and Volume Properties
  Accessible surface: 538.533  Positive charged surface: 300.853  Negative charged surface: 237.68  Volume: 306
  Hydrophobic surface: 446.218  Hydrophilic surface: 92.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.