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NCID-ZINC01857800

 MMsINC code: MMs02372661
Type: Neutral
Formula: C16H12ClN3O4S2
SMILES:   Clc1cc(S)c(S(=O)(=O)n2ccnc2O)cc1C(=O)Nc1ccccc1
InChI:   InChI=1/C16H12ClN3O4S2/c17-12-9-13(25)14(26(23,24)20-7-6-18-16(20)22)8-11(12)15(21)19-10-4-2-1-3-5-10/h1-9,25H,(H,18,22)(H,19,21)

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Potential Energy
Epot(MMFF94)=112.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.874 g/mol  logS: -5.89211  SlogP: 3.0201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464768  Sterimol/B1: 3.08898  Sterimol/B2: 3.52661  Sterimol/B3: 4.42461
  Sterimol/B4: 6.65855  Sterimol/L: 17.1032 
 
 Surface and Volume Properties
  Accessible surface: 579.607  Positive charged surface: 265.254  Negative charged surface: 314.353  Volume: 323.75
  Hydrophobic surface: 378.595  Hydrophilic surface: 201.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.