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SIAL-ZINC04795057

 MMsINC code: MMs03925601
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S(C)c1ccc(NC(=O)Nc2c3c(ccc2)c(O)ccc3)cc1
InChI:   InChI=1/C18H16N2O2S/c1-23-13-10-8-12(9-11-13)19-18(22)20-16-6-2-5-15-14(16)4-3-7-17(15)21/h2-11,21H,1H3,(H2,19,20,22)

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Potential Energy
Epot(MMFF94)=88.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.78938  SlogP: 4.9113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238925  Sterimol/B1: 2.72274  Sterimol/B2: 3.75819  Sterimol/B3: 4.76594
  Sterimol/B4: 4.81927  Sterimol/L: 18.9511 
 
 Surface and Volume Properties
  Accessible surface: 569.357  Positive charged surface: 306.737  Negative charged surface: 251.74  Volume: 301.625
  Hydrophobic surface: 431.1  Hydrophilic surface: 138.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.