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PUBCHEM-ZINC06581747

 MMsINC code: MMs03807767
Type: Neutral
Formula: C18H16N2O3S
SMILES:   S(C1=CN(Cc2ccc(cc2)CO)C(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C18H16N2O3S/c21-12-14-8-6-13(7-9-14)10-20-11-16(17(22)19-18(20)23)24-15-4-2-1-3-5-15/h1-9,11,21H,10,12H2,(H,19,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -4.72727  SlogP: 3.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120568  Sterimol/B1: 2.41711  Sterimol/B2: 3.28345  Sterimol/B3: 4.46451
  Sterimol/B4: 8.9752  Sterimol/L: 14.1922 
 
 Surface and Volume Properties
  Accessible surface: 567.775  Positive charged surface: 328.615  Negative charged surface: 239.16  Volume: 310.875
  Hydrophobic surface: 350.165  Hydrophilic surface: 217.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.