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PUBCHEM-ZINC01112480

 MMsINC code: MMs02772382
Type: Neutral
Formula: C20H18N2O2S2
SMILES:   s1cccc1C1=NN(S(=O)(=O)c2ccc(cc2)C)C(C1)c1ccccc1
InChI:   InChI=1/C20H18N2O2S2/c1-15-9-11-17(12-10-15)26(23,24)22-19(16-6-3-2-4-7-16)14-18(21-22)20-8-5-13-25-20/h2-13,19H,14H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=107.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -5.50206  SlogP: 4.69202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128569  Sterimol/B1: 3.09158  Sterimol/B2: 5.16557  Sterimol/B3: 6.88929
  Sterimol/B4: 7.03718  Sterimol/L: 14.0847 
 
 Surface and Volume Properties
  Accessible surface: 630.083  Positive charged surface: 310.362  Negative charged surface: 319.721  Volume: 348.625
  Hydrophobic surface: 576.615  Hydrophilic surface: 53.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.