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PUBCHEM-ZINC00729700

 MMsINC code: MMs02733797
Type: Neutral
Formula: C17H16ClN3O2S2
SMILES:   Clc1ccc(cc1)-c1nc(SCc2ccccc2)n(S(=O)(=O)CC)n1
InChI:   InChI=1/C17H16ClN3O2S2/c1-2-25(22,23)21-17(24-12-13-6-4-3-5-7-13)19-16(20-21)14-8-10-15(18)11-9-14/h3-11H,2,12H2,1H3

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Potential Energy
Epot(MMFF94)=81.7713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.919 g/mol  logS: -7.23868  SlogP: 4.355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664283  Sterimol/B1: 1.99774  Sterimol/B2: 3.22275  Sterimol/B3: 3.99679
  Sterimol/B4: 11.3896  Sterimol/L: 17.6004 
 
 Surface and Volume Properties
  Accessible surface: 635.182  Positive charged surface: 310.471  Negative charged surface: 324.712  Volume: 339.125
  Hydrophobic surface: 506.105  Hydrophilic surface: 129.077
 
 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.